UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,6R)-4-(7-fluoroquinazolin-2-yl)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1S,6R)-4-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 98 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 136 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 13.96 -20.67 0 8 0 80 457.513 3 ↓

Analogs

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Popular Name: [(1R,6S)-4-(7-fluoroquinazolin-2-yl)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1R,6S)-4-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 98 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 136 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 13.14 -20.41 0 8 0 80 457.513 3 ↓

Analogs

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Popular Name: (1S,6R)-9-ethyl-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-9-ethyl-4,9-diazabicyclo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 2.98 -35.09 2 2 1 20 155.265 1 ↓
Hi High (pH 8-9.5) 0.66 1.62 -0.76 1 2 0 15 154.257 1 ↓
Mid Mid (pH 6-8) 0.66 3.2 -27.31 2 2 1 16 155.265 1 ↓

Analogs

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Popular Name: (1S,6R)-4-(5-ethoxy-3-pyridyl)-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-4-(5-ethoxy-3-pyridyl)-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 3.17 -40.77 2 4 1 42 248.35 3 ↓
Hi High (pH 8-9.5) 1.84 1.98 -5.13 1 4 0 37 247.342 3 ↓
Lo Low (pH 4.5-6) 1.84 4.09 -87.58 3 4 2 43 249.358 3 ↓

Analogs

13703983
13703983

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Popular Name: (1S,6R)-4-[5-[(Z)-prop-1-enoxy]-3-pyridyl]-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-4-[5-[(Z)-prop-1-enoxy]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 4.17 -41.54 2 4 1 42 260.361 3 ↓
Hi High (pH 8-9.5) 2.02 2.98 -5.17 1 4 0 37 259.353 3 ↓
Lo Low (pH 4.5-6) 2.02 5.1 -90.47 3 4 2 43 261.369 3 ↓

Analogs

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Popular Name: (1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]nonane (1S*,6R*)-3-methyl-3,9-diazabicy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 2.86 -32.28 2 2 1 16 141.238 0 ↓
Lo Low (pH 4.5-6) 0.64 4.06 -101.28 3 2 2 21 142.246 0 ↓

Analogs

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Popular Name: [(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-(3-phenoxyphenyl)methanone [(1R,6S)-4,9-diazabicyclo[4.2.1]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 8.94 -47.97 2 4 1 46 323.416 3 ↓
Hi High (pH 8-9.5) 2.58 7.83 -12.28 1 4 0 42 322.408 3 ↓

Analogs

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Popular Name: (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonane (1S,6R)-9-(1,4-dithiepan-6-yl)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 2.65 -2.21 1 2 0 15 258.456 1 ↓
Mid Mid (pH 6-8) 1.19 3.99 -40.94 2 2 1 20 259.464 1 ↓
Lo Low (pH 4.5-6) 1.19 6.53 -113.71 3 2 2 21 260.472 1 ↓

Analogs

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Popular Name: (1R,6S)-4-(benzofuran-2-ylmethyl)-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-(benzofuran-2-ylmethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.14 -37.48 2 3 1 30 257.357 2 ↓
Lo Low (pH 4.5-6) 2.60 8.34 -112.51 3 3 2 34 258.365 2 ↓

Analogs

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Popular Name: (4aS)-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4aH-pyrrolo[2,3-d]pyrimidine (4aS)-4-[(1S,6R)-3,9-diazabicycl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 6.66 -48.18 3 5 1 61 244.322 1 ↓
Hi High (pH 8-9.5) 0.72 5.73 -9.12 2 5 0 57 243.314 1 ↓
Mid Mid (pH 6-8) 0.26 7.61 -112.31 3 5 2 59 245.33 1 ↓

Analogs

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Popular Name: 1-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[methyl(2-pyridylmethyl)amino]ethanone 1-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.14 6.75 -101.51 3 5 2 54 290.411 4 ↓
Mid Mid (pH 6-8) -0.14 4.49 -45.1 2 5 1 53 289.403 4 ↓

Analogs

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Popular Name: 1-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanone 1-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.67 -50.98 3 6 1 78 312.397 3 ↓

Analogs

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Popular Name: (1R,6S)-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-[[4-(1,2,4-triazol-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.83 8.96 -46.79 2 5 1 47 284.387 3 ↓
Lo Low (pH 4.5-6) 0.83 10.16 -122.37 3 5 2 52 285.395 3 ↓
Lo Low (pH 4.5-6) 0.83 8.42 -39.53 2 5 1 51 284.387 3 ↓

Analogs

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Popular Name: 2-cyclohexen-1-yl-1-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone 2-cyclohexen-1-yl-1-[(1R,6S)-4,9…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 7.51 -40.16 2 3 1 37 249.378 2 ↓

Analogs

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Popular Name: (1R,6S)-4-[(2-chloro-3,4-dimethoxy-phenyl)methyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-[(2-chloro-3,4-dimetho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.26 -38.42 2 4 1 35 311.833 4 ↓
Lo Low (pH 4.5-6) 2.48 7.47 -109.49 3 4 2 40 312.841 4 ↓
Lo Low (pH 4.5-6) 2.48 5.69 -34.75 2 4 1 38 311.833 4 ↓

Analogs

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Popular Name: 1-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]-2-(2-ethylsulfanylthiazol-4-yl)ethanone 1-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.11 -50.89 2 4 1 50 312.484 4 ↓

Analogs

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Popular Name: (1R,6S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-[(6-chloro-1,3-benzodi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 5.65 -37.05 2 4 1 35 295.79 2 ↓
Lo Low (pH 4.5-6) 2.53 6.85 -108.68 3 4 2 40 296.798 2 ↓
Lo Low (pH 4.5-6) 2.53 5.17 -34.25 2 4 1 38 295.79 2 ↓

Analogs

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Popular Name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-morpholino-butan-1-one 1-[(1S,6R)-3,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.02 3.57 -42.54 2 5 1 49 282.408 4 ↓
Mid Mid (pH 6-8) 0.02 5.83 -92.1 3 5 2 51 283.416 4 ↓

Analogs

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Popular Name: (1R,6S)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-[(5-tert-butyl-1H-pyra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 4.97 -33.12 3 4 1 49 263.409 3 ↓

Analogs

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Popular Name: 4-[[3-[[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]methyl]phenyl]methyl]morpholine 4-[[3-[[(1R,6S)-4,9-diazabicyclo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 5.53 -36.9 2 4 1 29 316.469 4 ↓
Lo Low (pH 4.5-6) 1.66 7.24 -88.26 3 4 2 34 317.477 4 ↓
Lo Low (pH 4.5-6) 1.66 6.73 -112.6 3 4 2 34 317.477 4 ↓

Analogs

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Popular Name: 1-[3-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxo-propyl]pyrimidine-2,4-dione 1-[3-[(1R,6S)-4,9-diazabicyclo[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.37 3.6 -48.27 3 7 1 92 293.347 3 ↓

Analogs

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Popular Name: 5-[[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl]-2,1,3-benzothiadiazole 5-[[(1R,6S)-4,9-diazabicyclo[4.2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 2.08 -44.53 2 6 1 80 325.439 2 ↓
Hi High (pH 8-9.5) 1.27 0.76 -9.22 1 6 0 75 324.431 2 ↓

Analogs

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Popular Name: [(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thiazol-4-y [(1R,6S)-4,9-diazabicyclo[4.2.1]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.99 -41.39 2 6 1 68 386.423 3 ↓
Hi High (pH 8-9.5) 2.47 6.68 -8.44 1 6 0 63 385.415 3 ↓

Analogs

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Popular Name: 3-[3-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl]chromen-2-one 3-[3-[(1R,6S)-4,9-diazabicyclo[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 11.12 -42.48 2 5 1 67 375.448 2 ↓
Hi High (pH 8-9.5) 2.62 10.02 -18.04 1 5 0 63 374.44 2 ↓

Analogs

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Popular Name: [(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-(5-isopropyl-2-methyl-3-furyl)methanone [(1R,6S)-4,9-diazabicyclo[4.2.1]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 7.16 -43.94 2 4 1 50 277.388 2 ↓

Analogs

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Popular Name: 2-[2-[[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]methyl]pyrrol-1-yl]thiazole 2-[2-[[(1R,6S)-4,9-diazabicyclo[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 7.35 -30.96 2 4 1 38 289.428 3 ↓
Hi High (pH 8-9.5) 2.01 6.11 -4.84 1 4 0 33 288.42 3 ↓
Lo Low (pH 4.5-6) 2.01 7.81 -29.18 2 4 1 34 289.428 3 ↓

Analogs

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Popular Name: (1R,6S)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-[(1-pyrimidin-2-ylpyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 8.96 -35.6 2 5 1 51 284.387 3 ↓
Hi High (pH 8-9.5) 1.13 7.72 -7.1 1 5 0 46 283.379 3 ↓
Lo Low (pH 4.5-6) 1.13 9.49 -33.57 2 5 1 47 284.387 3 ↓

Analogs

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Popular Name: 3-[5-[[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]methyl]-2-thienyl]prop-2-yn-1-ol 3-[5-[[(1R,6S)-4,9-diazabicyclo[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 4.06 -39.29 3 3 1 40 277.413 2 ↓
Hi High (pH 8-9.5) 1.74 2.82 -7.51 2 3 0 35 276.405 2 ↓

Analogs

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Popular Name: (1R,6S)-4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfonyl-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-4-(3,5-dimethyl-1-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 6.39 -44.76 2 6 1 72 361.491 3 ↓
Hi High (pH 8-9.5) 1.64 5.18 -12.57 1 6 0 67 360.483 3 ↓

Analogs

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Popular Name: 1-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(4-methoxyphenyl)butane-1,4-dione 1-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 7.22 -42.37 2 5 1 63 317.409 5 ↓
Hi High (pH 8-9.5) 1.35 5.89 -9.02 1 5 0 59 316.401 5 ↓

Analogs

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Popular Name: (1R,6S)-9-[(4,5-dichloro-2-thienyl)sulfonyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-9-[(4,5-dichloro-2-thien…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 4.12 -43.4 2 4 1 54 342.293 2 ↓
Hi High (pH 8-9.5) 2.55 2.79 -6.65 1 4 0 49 341.285 2 ↓

Analogs

36236671
36236671

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Popular Name: 2-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonane-9-carbonyl]chromen-4-one 2-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.83 -49.24 2 5 1 67 299.35 1 ↓

Analogs

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Popular Name: N2-benzyl-6-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-1,3,5-triazine-2,4-diamine N2-benzyl-6-[(1R,6S)-4,9-diazabi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 11.28 -38.07 5 7 1 97 326.428 4 ↓
Hi High (pH 8-9.5) 2.01 10.02 -7.63 4 7 0 92 325.42 4 ↓
Lo Low (pH 4.5-6) 2.01 11.63 -89.91 6 7 2 98 327.436 4 ↓

Analogs

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Popular Name: 6-nitro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione 6-nitro-2-(5-methyl-1,3,4-thiadi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 5.52 -46.64 2 4 1 50 246.334 2 ↓
Hi High (pH 8-9.5) 0.12 4.18 -10.89 1 4 0 45 245.326 2 ↓
Lo Low (pH 4.5-6) 0.12 5.98 -86.94 3 4 2 51 247.342 2 ↓

Analogs

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Popular Name: (1R,6S)-9-[(E)-2-methyl-3-phenyl-allyl]-4,9-diazabicyclo[4.2.1]nonane (1R,6S)-9-[(E)-2-methyl-3-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 7.56 -36.22 2 2 1 20 257.401 3 ↓
Hi High (pH 8-9.5) 3.19 6.22 -1.81 1 2 0 15 256.393 3 ↓
Mid Mid (pH 6-8) 3.19 7.9 -32.28 2 2 1 16 257.401 3 ↓

Analogs

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Popular Name: N'-{2-nitrobenzylidene}-2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]acetohydrazide N'-{2-nitrobenzylidene}-2-[(1-ph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 8.82 -45.24 2 4 1 34 283.399 3 ↓
Lo Low (pH 4.5-6) 1.37 8.79 -75.44 3 4 2 39 284.407 3 ↓
Lo Low (pH 4.5-6) 1.37 10.02 -122.02 3 4 2 39 284.407 3 ↓

Analogs

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Popular Name: N'-(2-{3-nitro-1H-1,2,4-triazol-1-yl}-1-methylethylidene)benzohydrazide N'-(2-{3-nitro-1H-1,2,4-triazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 9.13 -54.92 2 5 1 55 327.452 3 ↓
Hi High (pH 8-9.5) 1.94 7.81 -16.03 1 5 0 50 326.444 3 ↓
Mid Mid (pH 6-8) 1.94 9.7 -88.84 3 5 2 56 328.46 3 ↓

Analogs

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Popular Name: 5-nitro-6-{2-[4-(2-{5-nitro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl}vinyl)-1-piperazinyl]vinyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione 5-nitro-6-{2-[4-(2-{5-nitro-1,3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 8.86 -31.46 2 4 1 38 317.844 3 ↓
Hi High (pH 8-9.5) 2.90 7.62 -3.9 1 4 0 33 316.836 3 ↓
Lo Low (pH 4.5-6) 2.90 9.38 -30.04 2 4 1 34 317.844 3 ↓

Analogs

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Popular Name: 2-{[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}-N'-[(5-{3-nitrophenyl}-2-furyl)methylene]acetohydrazide 2-{[3-cyano-4-(methoxymethyl)-6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 6.28 -38.61 2 5 1 57 280.392 2 ↓
Hi High (pH 8-9.5) 0.37 4.96 -13.92 1 5 0 53 279.384 2 ↓

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-2,7,8-trimethyl-4-quinolinamine N-(2,4-dimethylphenyl)-2,7,8-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 5.92 -32.65 2 2 1 20 237.392 2 ↓
Hi High (pH 8-9.5) 2.16 4.68 -2.27 1 2 0 15 236.384 2 ↓

Analogs

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Popular Name: N-(8-chloro-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)-N-(3-methylphenyl)amine N-(8-chloro-4,4-dimethyl-4,5-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 9.39 -84.94 3 5 2 54 335.492 6 ↓
Hi High (pH 8-9.5) 2.21 7.22 -43.78 2 5 1 53 334.484 6 ↓

Analogs

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Popular Name: 2-amino-4-{3-nitro-2,4,6-trimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile 2-amino-4-{3-nitro-2,4,6-trimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 5.33 -39 2 4 1 50 235.307 1 ↓

Analogs

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Popular Name: 5-[2-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]-4-pyridyl]-3-methyl-1,2,4-oxadiazole 5-[2-[(1R,6S)-4,9-diazabicyclo[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 5.19 -38.77 2 6 1 72 286.359 2 ↓
Hi High (pH 8-9.5) 1.15 3.97 -7.06 1 6 0 67 285.351 2 ↓
Mid Mid (pH 6-8) 1.15 5.56 -103.38 3 6 2 73 287.367 2 ↓

Analogs

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Popular Name: 2-methyl-6-[(1S,6R)-9-methyl-4,9-diazabicyclo[4.2.1]nonane-4-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7 2-methyl-6-[(1S,6R)-9-methyl-4,9…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.18 5.66 -57.98 1 7 0 78 315.377 1 ↓
Mid Mid (pH 6-8) -0.27 6.92 -61.91 2 7 1 75 316.385 1 ↓

Analogs

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Popular Name: (1S,6R)-9-methyl-4-(2-methyl-5-propyl-pyrimidin-4-yl)-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-9-methyl-4-(2-methyl-5-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 10.1 -29.3 1 4 1 33 275.42 3 ↓
Hi High (pH 8-9.5) 2.15 7.68 -5.32 0 4 0 32 274.412 3 ↓
Mid Mid (pH 6-8) 2.15 10.55 -77.76 2 4 2 35 276.428 3 ↓

Analogs

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Popular Name: 4-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonane-4-carbonyl]-6-methyl-1H-pyridin-2-one 4-[(1R,6S)-4,9-diazabicyclo[4.2.…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.01 4.14 -50.28 3 5 1 70 262.333 1 ↓
Hi High (pH 8-9.5) 0.01 2.95 -12.39 2 5 0 65 261.325 1 ↓

Analogs

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Popular Name: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-1-[(1S,6R)-9-methyl-4,9-diazabicyclo[4.2.1]nonan-4-yl]eth 2-[(6-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 9.51 -49.16 2 6 1 63 343.451 4 ↓
Lo Low (pH 4.5-6) 1.80 9.98 -82.73 3 6 2 64 344.459 4 ↓

Analogs

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Popular Name: [3-(1H-benzimidazol-2-yl)phenyl]-[(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-4-yl]methanone [3-(1H-benzimidazol-2-yl)phenyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.78 8.94 -54.92 3 5 1 66 347.442 2 ↓
Hi High (pH 8-9.5) 2.78 7.74 -16.82 2 5 0 61 346.434 2 ↓
Lo Low (pH 4.5-6) 2.78 9.39 -82.33 4 5 2 67 348.45 2 ↓

Analogs

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Popular Name: [(1R,6S)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]methanone [(1R,6S)-4,9-diazabicyclo[4.2.1]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 6.18 -49.31 3 7 1 84 357.434 5 ↓

Analogs

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Popular Name: 1-[(1S,6R)-9-methyl-4,9-diazabicyclo[4.2.1]nonan-4-yl]-4-phenyl-butane-1,2-dione 1-[(1S,6R)-9-methyl-4,9-diazabic…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.69 10.25 -38.26 1 4 1 42 301.41 4 ↓
Hi High (pH 8-9.5) 1.69 8.81 -4.65 0 4 0 41 300.402 4 ↓

Parameters Provided:

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 40550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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