UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate tert-butyl 1-methyl-1,4,9-triaza…

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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) 1.16 3.1 -46.95 2 5 1 49 270.397 2 ↓
Hi High (pH 8-9.5) 1.16 1.72 -4.98 1 5 0 45 269.389 2 ↓

Analogs

38515283
38515283

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Popular Name: (3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-(3-pyrazol-1-ylphenyl)methanone (3,7-dimethyl-3,7,10-triazaspiro…

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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) 1.20 8.9 -43.67 1 6 1 46 354.478 2 ↓
Lo Low (pH 4.5-6) 1.20 9.99 -106.43 2 6 2 47 355.486 2 ↓

Analogs

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Popular Name: (1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-(2-hydroxy-1-naphthyl)methanone (1,4-dimethyl-1,4,9-triazaspiro[…

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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) 2.39 5.76 -45.9 2 5 1 48 354.474 1 ↓
Hi High (pH 8-9.5) 2.39 4.49 -53.49 0 5 -1 50 352.458 1 ↓
Hi High (pH 8-9.5) 2.39 3.72 -12.02 1 5 0 47 353.466 1 ↓

Analogs

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Popular Name: (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[4-(2-methyltetrazol-5-yl)phenyl]methanone (1,9-dimethyl-1,4,9-triazaspiro[…

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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) 0.78 5.99 -41.06 1 8 1 72 370.481 2 ↓
Lo Low (pH 4.5-6) 0.78 8.19 -110.43 2 8 2 73 371.489 2 ↓

Analogs

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Popular Name: 2-(3,5-dimethoxyphenyl)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)ethanone 2-(3,5-dimethoxyphenyl)-1-(3,7-d…

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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) 1.89 6.16 -39.28 1 6 1 46 362.494 4 ↓
Lo Low (pH 4.5-6) 1.89 8.38 -108.18 2 6 2 48 363.502 4 ↓

Analogs

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Popular Name: 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(5-ethylbenzofuran-3-yl)ethanone 1-(1,9-dimethyl-1,4,9-triazaspir…

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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) 2.99 9.37 -40.22 1 5 1 41 370.517 3 ↓
Lo Low (pH 4.5-6) 2.99 11.57 -110.26 2 5 2 42 371.525 3 ↓

Analogs

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Popular Name: 2-ethyl-1-[10-[(E)-3-(2-furyl)allyl]-7-methyl-3,7,10-triazaspiro[5.5]undecan-3-yl]butan-1-one 2-ethyl-1-[10-[(E)-3-(2-furyl)al…

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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) 3.60 9.49 -49.04 1 5 1 41 374.549 6 ↓
Mid Mid (pH 6-8) 3.60 7.79 -10.78 0 5 0 40 373.541 6 ↓
Mid Mid (pH 6-8) 3.60 9.54 -46.48 1 5 1 41 374.549 6 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3-oxo-propanamide N-(3,5-dimethylphenyl)-3-(1,9-di…

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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 9.64 -48.43 2 6 1 57 373.521 3 ↓
Lo Low (pH 4.5-6) 1.94 10.83 -117.77 3 6 2 58 374.529 3 ↓

Analogs

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Popular Name: 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethano 1-(1,9-dimethyl-1,4,9-triazaspir…

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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) 0.45 2.91 -41.65 1 7 1 67 354.5 4 ↓
Lo Low (pH 4.5-6) 0.45 4.02 -111.37 2 7 2 68 355.508 4 ↓

Analogs

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Popular Name: 2-ethyl-1-[10-[(1-ethylimidazol-2-yl)methyl]-7-methyl-3,7,10-triazaspiro[5.5]undecan-3-yl]butan-1-on 2-ethyl-1-[10-[(1-ethylimidazol-…

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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) 2.11 9.64 -98.03 2 6 2 47 377.577 6 ↓
Hi High (pH 8-9.5) 2.11 7.53 -11.67 0 6 0 45 375.561 6 ↓
Mid Mid (pH 6-8) 2.11 8.27 -33.6 1 6 1 46 376.569 6 ↓

Analogs

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Popular Name: 3-chloro-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyridine-2-carboxylic 3-chloro-6-(1,4-dimethyl-1,4,9-t…

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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) 2.18 7.28 -70.21 1 6 0 64 338.839 2 ↓
Hi High (pH 8-9.5) 2.18 7.08 -81.35 1 6 0 64 338.839 2 ↓
Hi High (pH 8-9.5) 2.18 5.03 -51.85 0 6 -1 63 337.831 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecane-10-carbonyl)benzenesulfonamide 4-(3,7-dimethyl-3,7,10-triazaspi…

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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 1.5 -43.88 3 7 1 88 367.495 2 ↓
Lo Low (pH 4.5-6) -0.02 3.71 -113.5 4 7 2 89 368.503 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopentyl-1-[5-methyl-2-[[(3S)-tetrahydrofuran-3-yl]methyl]-2,5,9-triazaspiro[5.5]undecan-9-yl]p 3-cyclopentyl-1-[5-methyl-2-[[(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) 2.86 8.41 -46.55 1 5 1 37 378.581 5 ↓
Hi High (pH 8-9.5) 2.86 6.55 -9.08 0 5 0 36 377.573 5 ↓
Mid Mid (pH 6-8) 2.86 8.78 -46.34 1 5 1 37 378.581 5 ↓

Analogs

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Popular Name: 1,4-dimethyl-9-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecane 1,4-dimethyl-9-(2-phenyl-6,7-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) 3.61 10.94 -37.4 1 5 1 37 378.544 2 ↓
Hi High (pH 8-9.5) 3.61 10.75 -44.6 1 5 1 37 378.544 2 ↓
Hi High (pH 8-9.5) 3.61 8.7 -7.76 0 5 0 35 377.536 2 ↓

Analogs

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Popular Name: 10-(2,2-dimethylpent-4-enyl)-N,N-diethyl-7-methyl-3,7,10-triazaspiro[5.5]undecane-3-carboxamide 10-(2,2-dimethylpent-4-enyl)-N,N…

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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) 3.44 8.96 -44.56 1 5 1 31 365.586 6 ↓
Hi High (pH 8-9.5) 3.44 7.69 -8.27 0 5 0 30 364.578 6 ↓

Analogs

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Popular Name: [2-[(4-ethynylphenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-9-yl]-(2-furyl)methanone [2-[(4-ethynylphenyl)methyl]-5-m…

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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) 2.18 9.74 -47.6 1 5 1 41 378.496 3 ↓
Mid Mid (pH 6-8) 2.18 8.05 -9.49 0 5 0 40 377.488 3 ↓
Mid Mid (pH 6-8) 2.18 9.82 -49.49 1 5 1 41 378.496 3 ↓

Analogs

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Popular Name: N,N-diethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3,7,10-triazaspiro[5.5]undecane-3-carboxamide N,N-diethyl-10-[(2-fluorophenyl)…

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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) 2.89 9.34 -40.11 1 5 1 31 377.528 4 ↓
Mid Mid (pH 6-8) 2.89 7.1 -10.2 0 5 0 30 376.52 4 ↓
Mid Mid (pH 6-8) 2.89 8.78 -46.8 1 5 1 31 377.528 4 ↓

Analogs

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Popular Name: 3-(2,2-dimethylpent-4-enyl)-7,10-dimethyl-3,7,10-triazaspiro[5.5]undecane 3-(2,2-dimethylpent-4-enyl)-7,10…

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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) 2.80 8.73 -92.07 2 3 2 12 281.488 4 ↓
Mid Mid (pH 6-8) 2.80 6.79 -33.58 1 3 1 11 280.48 4 ↓

Analogs

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Popular Name: 1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-4-(4-fluorophenyl)butane-1,4-dione 1-(3,7-dimethyl-3,7,10-triazaspi…

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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) 1.90 8.24 -39.04 1 5 1 45 362.469 4 ↓
Lo Low (pH 4.5-6) 1.90 10.47 -106.24 2 5 2 46 363.477 4 ↓

Analogs

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Popular Name: (2R)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-2-hydroxy-2-methyl-propan-1 (2R)-1-(1,9-dimethyl-1,4,9-triaz…

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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) 0.77 2.41 -37.65 2 5 1 48 324.367 2 ↓

Analogs

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Popular Name: (2S)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3,3,3-trifluoro-2-hydroxy-2-methyl-propan-1 (2S)-1-(1,9-dimethyl-1,4,9-triaz…

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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) 0.77 3.57 -40.39 2 5 1 48 324.367 2 ↓

Analogs

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Popular Name: (7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)-(2,6,8-trimethyl-4-quinolyl)methanone (7,10-dimethyl-3,7,10-triazaspir…

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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) 2.76 8.64 -50.17 1 5 1 41 381.544 1 ↓
Hi High (pH 8-9.5) 2.76 6.59 -9.61 0 5 0 40 380.536 1 ↓

Analogs

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Popular Name: 1-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-oxo-ethyl]-5,5-dimethyl-imidazolidine-2,4-d 1-[2-(1,9-dimethyl-1,4,9-triazas…

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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) -0.28 3.32 -40.79 2 8 1 77 352.459 2 ↓
Hi High (pH 8-9.5) -0.10 0.73 -64.8 1 8 0 84 351.451 2 ↓
Lo Low (pH 4.5-6) -0.28 5.53 -110.83 3 8 2 79 353.467 2 ↓

Analogs

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Popular Name: 9-(8-methoxy-2-quinolyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane 9-(8-methoxy-2-quinolyl)-1,4-dim…

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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 7.84 -38.62 1 5 1 33 341.479 2 ↓
Hi High (pH 8-9.5) 2.78 7.65 -45.28 1 5 1 33 341.479 2 ↓
Hi High (pH 8-9.5) 2.78 5.6 -9.1 0 5 0 32 340.471 2 ↓

Analogs

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Popular Name: [(1S)-2,2-dimethyl-1-(2-thienyl)cyclopropyl]-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methan [(1S)-2,2-dimethyl-1-(2-thienyl)…

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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 9.34 -40.69 1 4 1 28 362.563 2 ↓
Lo Low (pH 4.5-6) 2.55 10.46 -109.34 2 4 2 29 363.571 2 ↓

Analogs

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Popular Name: [(1R)-2,2-dimethyl-1-(2-thienyl)cyclopropyl]-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methan [(1R)-2,2-dimethyl-1-(2-thienyl)…

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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 9.4 -37.42 1 4 1 28 362.563 2 ↓
Lo Low (pH 4.5-6) 2.55 10.51 -106.26 2 4 2 29 363.571 2 ↓

Analogs

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Popular Name: 1-[10-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methyl-3,7,10-triazaspiro[5.5]undecan-3-yl]-2-ethyl-buta 1-[10-[(3,5-dimethylisoxazol-4-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) 2.43 8.06 -52.29 1 6 1 54 377.553 5 ↓
Mid Mid (pH 6-8) 2.43 8.38 -52.82 1 6 1 54 377.553 5 ↓
Mid Mid (pH 6-8) 2.43 6.33 -10.76 0 6 0 53 376.545 5 ↓

Analogs

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Popular Name: (5-chloro-2-hydroxy-phenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone (5-chloro-2-hydroxy-phenyl)-(1,4…

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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) 2.43 4.83 -39.16 2 5 1 48 338.859 1 ↓
Hi High (pH 8-9.5) 2.43 3.74 -48.53 0 5 -1 50 336.843 1 ↓
Hi High (pH 8-9.5) 2.43 2.93 -7.52 1 5 0 47 337.851 1 ↓

Analogs

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Popular Name: (3S)-1-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]pyrrolidin-3-ol (3S)-1-[2-(1,4-dimethyl-1,4,9-tr…

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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) 1.07 6.34 -41.83 2 7 1 60 347.487 2 ↓
Hi High (pH 8-9.5) 1.07 6.54 -37.98 2 7 1 60 347.487 2 ↓
Hi High (pH 8-9.5) 1.07 4.29 -8.79 1 7 0 59 346.479 2 ↓

Analogs

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Popular Name: 1-[2-[(4-chlorophenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-9-yl]-3-methoxy-propan-1-one 1-[2-[(4-chlorophenyl)methyl]-5-…

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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) 2.38 7.74 -44.51 1 5 1 37 380.94 5 ↓
Mid Mid (pH 6-8) 2.38 7.41 -51.29 1 5 1 37 380.94 5 ↓
Mid Mid (pH 6-8) 2.38 5.47 -7.21 0 5 0 36 379.932 5 ↓

Analogs

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Popular Name: (3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-(2-phenylpyrimidin-5-yl)methanone (3,7-dimethyl-3,7,10-triazaspiro…

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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 7.7 -41.07 1 6 1 54 366.489 2 ↓
Lo Low (pH 4.5-6) 1.29 9.92 -110.45 2 6 2 55 367.497 2 ↓

Analogs

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Popular Name: (1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-(8-hydroxy-7-quinolyl)methanone (1,4-dimethyl-1,4,9-triazaspiro[…

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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) 1.52 4.89 -43.9 2 6 1 61 355.462 1 ↓
Hi High (pH 8-9.5) 1.52 3.81 -62.28 0 6 -1 63 353.446 1 ↓
Mid Mid (pH 6-8) 1.52 5.71 -73.66 1 6 0 64 354.454 1 ↓

Analogs

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Popular Name: 7,10-dimethyl-3-[[3-[(1R)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[[3-[(1R)-1-meth…

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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) 3.40 10.38 -97.44 2 4 2 21 347.547 5 ↓
Hi High (pH 8-9.5) 3.40 7.92 -35.9 1 4 1 20 346.539 5 ↓
Hi High (pH 8-9.5) 3.40 8.14 -34.93 1 4 1 20 346.539 5 ↓

Analogs

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Popular Name: 7,10-dimethyl-3-[[3-[(1S)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[[3-[(1S)-1-meth…

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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) 3.40 10.39 -93.15 2 4 2 21 347.547 5 ↓
Hi High (pH 8-9.5) 3.40 8.14 -34.34 1 4 1 20 346.539 5 ↓
Hi High (pH 8-9.5) 3.40 7.91 -35.19 1 4 1 20 346.539 5 ↓

Analogs

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Popular Name: 1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-3-pyrrolidin-1-yl-propan-1-one 1-(3,7-dimethyl-3,7,10-triazaspi…

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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) 0.75 8.19 -82.42 2 5 2 32 310.486 3 ↓
Lo Low (pH 4.5-6) 0.75 9.3 -169.98 3 5 3 34 311.494 3 ↓

Analogs

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Popular Name: 7,10-dimethyl-3-[(2,4,5-trimethylphenyl)methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[(2,4,5-trimethy…

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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) 3.33 7.91 -33.22 1 3 1 11 316.513 2 ↓
Hi High (pH 8-9.5) 3.33 8.12 -34.62 1 3 1 11 316.513 2 ↓
Hi High (pH 8-9.5) 3.33 6.23 -2.14 0 3 0 10 315.505 2 ↓

Analogs

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Popular Name: (2R)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-2-(3-pyridyl)-2-pyrrolidin-1-yl-ethanone (2R)-1-(3,7-dimethyl-3,7,10-tria…

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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) 0.82 5.7 -36.83 1 6 1 44 372.537 3 ↓
Lo Low (pH 4.5-6) 0.82 7.89 -80.79 2 6 2 45 373.545 3 ↓
Lo Low (pH 4.5-6) 0.82 7.93 -107.4 2 6 2 45 373.545 3 ↓

Analogs

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Popular Name: (2S)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-2-(3-pyridyl)-2-pyrrolidin-1-yl-ethanone (2S)-1-(3,7-dimethyl-3,7,10-tria…

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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) 0.82 6.96 -41.19 1 6 1 44 372.537 3 ↓
Lo Low (pH 4.5-6) 0.82 8.07 -112.25 2 6 2 45 373.545 3 ↓
Lo Low (pH 4.5-6) 0.82 9.02 -79.24 2 6 2 45 373.545 3 ↓

Analogs

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Popular Name: 1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)-2-methoxy-ethanone 1-(3,7-dimethyl-3,7,10-triazaspi…

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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) 0.03 5.12 -40.94 1 5 1 37 256.37 2 ↓
Lo Low (pH 4.5-6) 0.03 6.24 -109.07 2 5 2 38 257.378 2 ↓

Analogs

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Popular Name: 4-[(5-chloro-3-ethyl-1-methyl-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane 4-[(5-chloro-3-ethyl-1-methyl-py…

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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) 2.10 6.08 -39.29 1 5 1 29 340.923 3 ↓
Mid Mid (pH 6-8) 2.10 7.95 -98.24 2 5 2 30 341.931 3 ↓
Mid Mid (pH 6-8) 2.10 7.96 -102.96 2 5 2 30 341.931 3 ↓

Analogs

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Popular Name: (2R)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-(3-pyridyl)-2-pyrrolidin-1-yl-ethanone (2R)-1-(1,4-dimethyl-1,4,9-triaz…

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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) 0.82 6.08 -49.91 1 6 1 44 372.537 3 ↓
Hi High (pH 8-9.5) 0.82 4.17 -9.49 0 6 0 43 371.529 3 ↓
Lo Low (pH 4.5-6) 0.82 8.13 -94.26 2 6 2 45 373.545 3 ↓

Analogs

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Popular Name: (1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone (1,4-dimethyl-1,4,9-triazaspiro[…

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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) 1.34 6.79 -43.97 2 6 1 57 354.478 2 ↓
Hi High (pH 8-9.5) 1.34 4.94 -13.21 1 6 0 55 353.47 2 ↓

Analogs

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Popular Name: 2-tert-butyl-6-[(7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)methyl]phenol 2-tert-butyl-6-[(7,10-dimethyl-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) 3.51 6.09 -31.7 2 4 1 31 346.539 3 ↓
Hi High (pH 8-9.5) 3.51 5.86 -36.31 2 4 1 31 346.539 3 ↓
Hi High (pH 8-9.5) 3.51 3.84 -3.27 1 4 0 30 345.531 3 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methyl]phenoxy]propanoic (2S)-2-[4-[(1,9-dimethyl-1,4,9-t…

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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) 1.79 7.64 -74.72 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 7.5 -69.48 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 9.52 -129.64 2 6 1 61 362.494 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methyl]phenoxy]propanoic (2R)-2-[4-[(1,9-dimethyl-1,4,9-t…

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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) 1.79 7.64 -74.8 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 9.53 -129.81 2 6 1 61 362.494 5 ↓
Mid Mid (pH 6-8) 1.79 7.5 -69.42 1 6 0 60 361.486 5 ↓

Analogs

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Popular Name: 2-[2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]phenoxy]acetic 2-[2-[(1,4-dimethyl-1,4,9-triaza…

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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) 1.38 9.52 -83.52 2 6 1 61 348.467 5 ↓
Hi High (pH 8-9.5) 1.38 7.23 -59.51 1 6 0 60 347.459 5 ↓
Hi High (pH 8-9.5) 1.38 7.07 -68.3 1 6 0 60 347.459 5 ↓

Analogs

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Popular Name: (4-chloro-1H-indol-2-yl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone (4-chloro-1H-indol-2-yl)-(1,4-di…

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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) 2.85 7.15 -52.39 2 5 1 44 361.897 1 ↓
Hi High (pH 8-9.5) 2.85 5.11 -9.91 1 5 0 43 360.889 1 ↓

Analogs

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Popular Name: 3-(3-chloroisoxazol-5-yl)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)propan-1-one 3-(3-chloroisoxazol-5-yl)-1-(3,7…

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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 7.12 -39.92 1 6 1 54 341.863 3 ↓
Lo Low (pH 4.5-6) 1.64 8.23 -110.1 2 6 2 55 342.871 3 ↓

Analogs

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Popular Name: 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(2-methyl-1H-benzimidazol-5-yl)ethanone 1-(1,9-dimethyl-1,4,9-triazaspir…

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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) 1.40 7.07 -44.37 2 6 1 57 356.494 2 ↓
Lo Low (pH 4.5-6) 1.40 9.71 -156.25 4 6 3 59 358.51 2 ↓

Analogs

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Popular Name: 1-[5-methyl-2-[[(3S)-tetrahydrofuran-3-yl]methyl]-2,5,9-triazaspiro[5.5]undecan-9-yl]-3-phenyl-propa 1-[5-methyl-2-[[(3S)-tetrahydrof…

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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) 2.85 9.52 -45.75 1 5 1 37 386.56 5 ↓
Hi High (pH 8-9.5) 2.85 7.93 -8.43 0 5 0 36 385.552 5 ↓
Mid Mid (pH 6-8) 2.85 9.54 -47.04 1 5 1 37 386.56 5 ↓

Parameters Provided:

ring.id = 518796
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 518796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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