UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-pyridyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-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) 1.38 4.45 -48.79 3 3 1 44 260.405 3 ↓
Hi High (pH 8-9.5) 1.38 4.27 -3.65 2 3 0 42 259.397 3 ↓
Mid Mid (pH 6-8) 1.38 6.19 -36.76 3 3 1 43 260.405 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-pyridyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-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) 1.38 4.64 -47.29 3 3 1 44 260.405 3 ↓
Hi High (pH 8-9.5) 1.38 4.48 -3.86 2 3 0 42 259.397 3 ↓
Mid Mid (pH 6-8) 1.38 6.52 -125.88 4 3 2 45 261.413 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.78 5.69 -40.3 3 3 1 44 274.432 3 ↓
Hi High (pH 8-9.5) 1.78 5 -2.54 2 3 0 42 273.424 3 ↓
Mid Mid (pH 6-8) 1.78 7.36 -123.24 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.78 5.54 -45.23 3 3 1 44 274.432 3 ↓
Hi High (pH 8-9.5) 1.78 5.34 -3.34 2 3 0 42 273.424 3 ↓
Mid Mid (pH 6-8) 1.78 6.71 -35.82 3 3 1 43 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.78 5.67 -45.16 3 3 1 44 274.432 3 ↓
Hi High (pH 8-9.5) 1.78 5.23 -2.82 2 3 0 42 273.424 3 ↓
Mid Mid (pH 6-8) 1.78 6.77 -36.04 3 3 1 43 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.78 4.92 -43.29 3 3 1 44 274.432 3 ↓
Hi High (pH 8-9.5) 1.78 4.61 -2.63 2 3 0 42 273.424 3 ↓
Mid Mid (pH 6-8) 1.78 7.35 -123.6 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.31 7.82 -36.58 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 6.43 -39.3 3 3 1 44 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 8.11 -123.03 4 3 2 45 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.31 7.55 -34.02 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 6.39 -44.71 3 3 1 44 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 7.87 -121.99 4 3 2 45 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 2.31 7.57 -36.52 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 6.46 -45.17 3 3 1 44 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 7.88 -122.39 4 3 2 45 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-pyridyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 2.31 7.74 -33.04 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 5.78 -42.75 3 3 1 44 288.459 4 ↓
Mid Mid (pH 6-8) 2.31 8.16 -123.7 4 3 2 45 289.467 4 ↓

Analogs

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Popular Name: [3-(8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridyl]methanamine [3-(8-azaspiro[4.5]decan-8-ylmet…

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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) 1.98 6.61 -116.65 4 3 2 45 261.413 3 ↓
Mid Mid (pH 6-8) 1.98 6.22 -40.56 3 3 1 43 260.405 3 ↓

Analogs

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Popular Name: 8-[(6-chloro-3-pyridyl)methyl]-8-azaspiro[4.5]decane 8-[(6-chloro-3-pyridyl)methyl]-8…

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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) 3.41 8.99 -44.62 1 2 1 17 265.808 2 ↓

Analogs

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Popular Name: 8-[(2-chloro-3-pyridyl)methyl]-8-azaspiro[4.5]decane 8-[(2-chloro-3-pyridyl)methyl]-8…

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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) 3.36 9.09 -37.11 1 2 1 17 265.808 2 ↓
Hi High (pH 8-9.5) 3.36 6.91 -4.78 0 2 0 16 264.8 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)pyridine-2-carbonitrile 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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 8.84 -40.93 1 3 1 41 256.373 2 ↓
Mid Mid (pH 6-8) 2.55 6.73 -8.23 0 3 0 40 255.365 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)pyridine-2-carbothioamide 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.59 7.93 -45.87 3 3 1 43 290.456 3 ↓
Hi High (pH 8-9.5) 2.59 5.52 -11.32 2 3 0 42 289.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)pyridine-2-carboxamidine 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 1.18 6.01 -102.57 5 4 2 69 274.412 3 ↓
Hi High (pH 8-9.5) 1.18 4.08 -29.14 4 4 1 68 273.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)pyridin-2-amine 5-(8-azaspiro[4.5]decan-8-ylmeth…

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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 7.31 -38.06 3 3 1 43 246.378 2 ↓
Mid Mid (pH 6-8) 2.21 7.78 -98.7 4 3 2 45 247.386 2 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)-N-methyl-pyridin-2-amine 5-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.59 8.21 -38.06 2 3 1 29 260.405 3 ↓
Mid Mid (pH 6-8) 2.59 8.69 -97.85 3 3 2 31 261.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)-N-ethyl-pyridin-2-amine 5-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.96 9.02 -37.89 2 3 1 29 274.432 4 ↓
Mid Mid (pH 6-8) 2.96 9.5 -98.4 3 3 2 31 275.44 4 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)-N-propyl-pyridin-2-amine 5-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 3.47 9.79 -37.82 2 3 1 29 288.459 5 ↓
Mid Mid (pH 6-8) 3.47 10.26 -99.13 3 3 2 31 289.467 5 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)pyridin-2-amine 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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 7.57 -38.14 3 3 1 43 246.378 2 ↓
Mid Mid (pH 6-8) 2.16 8.04 -97.21 4 3 2 45 247.386 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-N-methyl-pyridin-2-amine 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.54 8.8 -38.34 2 3 1 29 260.405 3 ↓
Mid Mid (pH 6-8) 2.54 9.18 -94.96 3 3 2 31 261.413 3 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-N-ethyl-pyridin-2-amine 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.91 9.62 -37.92 2 3 1 29 274.432 4 ↓
Mid Mid (pH 6-8) 2.91 9.99 -95.04 3 3 2 31 275.44 4 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-N-propyl-pyridin-2-amine 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 3.42 10.39 -38.2 2 3 1 29 288.459 5 ↓
Mid Mid (pH 6-8) 3.42 10.75 -96.28 3 3 2 31 289.467 5 ↓

Analogs

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Popular Name: [3-(8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridyl]hydrazine [3-(8-azaspiro[4.5]decan-8-ylmet…

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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) 1.92 7.44 -39.46 4 4 1 55 261.393 3 ↓
Lo Low (pH 4.5-6) 1.92 7.91 -96.06 5 4 2 57 262.401 3 ↓

Analogs

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Popular Name: [5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridyl]hydrazine [5-(8-azaspiro[4.5]decan-8-ylmet…

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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) 1.98 7.21 -39.25 4 4 1 55 261.393 3 ↓
Lo Low (pH 4.5-6) 1.98 7.69 -97.96 5 4 2 57 262.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)pyridine-2-carboxylic 3-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.37 9.27 -42.48 1 4 0 57 274.364 3 ↓
Lo Low (pH 4.5-6) 2.37 9.68 -57.7 2 4 1 59 275.372 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 317496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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