UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-ylmethyl)aniline 4-(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) 2.70 8.29 -34.19 3 2 1 30 245.39 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-methoxy-aniline 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) 2.69 7.71 -31.24 3 3 1 40 275.416 3 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-ylmethyl)aniline 2-(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) 3.06 8.5 -34.68 3 2 1 30 245.39 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)aniline 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) 2.68 8.29 -34.6 3 2 1 30 245.39 2 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-methoxy-aniline 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) 3.10 7.72 -37.04 3 3 1 40 275.416 3 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-fluoro-aniline 2-(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) 3.20 8.55 -38.63 3 2 1 30 263.38 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-ylmethyl)-3-bromo-aniline 2-(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) 3.82 8.97 -31.33 3 2 1 30 324.286 2 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-chloro-aniline 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) 3.72 8.88 -38.92 3 2 1 30 279.835 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-chloro-aniline 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) 3.31 8.83 -31.48 3 2 1 30 279.835 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-ethoxy-aniline 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) 3.06 8.63 -30.85 3 3 1 40 289.443 4 ↓

Analogs

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Popular Name: 4-amino-2-(8-azaspiro[4.5]decan-8-ylmethyl)phenol 4-amino-2-(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) 2.62 5.72 -35.16 4 3 1 51 261.389 2 ↓

Analogs

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Popular Name: 2-amino-4-(8-azaspiro[4.5]decan-8-ylmethyl)phenol 2-amino-4-(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) 2.82 5.57 -37.82 4 3 1 51 261.389 2 ↓

Analogs

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Popular Name: 3-amino-4-(8-azaspiro[4.5]decan-8-ylmethyl)benzamide 3-amino-4-(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) 1.86 5.26 -46.56 5 4 1 74 288.415 3 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-ylmethyl)-2-methyl-aniline 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) 3.46 9 -34.52 3 2 1 30 259.417 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-bromo-aniline 4-(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) 3.44 8.92 -31.17 3 2 1 30 324.286 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-ylmethyl)-5-chloro-aniline 2-(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) 3.72 9.02 -39.09 3 2 1 30 279.835 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(8-azaspiro[4.5]decan-8-yl)ethyl]aniline 4-[(1S)-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) 3.26 8.94 -31.98 3 2 1 30 259.417 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(8-azaspiro[4.5]decan-8-yl)ethyl]aniline 4-[(1R)-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) 3.26 8.94 -32.03 3 2 1 30 259.417 2 ↓

Analogs

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Popular Name: 3-[(1S)-1-(8-azaspiro[4.5]decan-8-yl)ethyl]aniline 3-[(1S)-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) 3.24 8.93 -32.2 3 2 1 30 259.417 2 ↓

Analogs

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Popular Name: 3-[(1R)-1-(8-azaspiro[4.5]decan-8-yl)ethyl]aniline 3-[(1R)-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) 3.24 8.92 -32.2 3 2 1 30 259.417 2 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(p-tolyl)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) 3.46 9.96 -122.02 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.46 9.64 -32.87 3 2 1 30 287.471 3 ↓
Mid Mid (pH 6-8) 3.46 7.36 -39.68 3 2 1 31 287.471 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(p-tolyl)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) 3.46 9.61 -117.56 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.46 7.28 -42.45 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.46 9.31 -32.64 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(p-tolyl)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) 3.46 9.59 -117.28 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.46 7.26 -42.54 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.46 9.32 -32.75 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(p-tolyl)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) 3.46 9.91 -121.82 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.46 8.27 -38.74 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.46 9.67 -32.82 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-chlorophenyl)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) 3.69 8.15 -42.11 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.81 -128.86 4 2 2 32 308.897 3 ↓
Mid Mid (pH 6-8) 3.69 9.55 -37.06 3 2 1 30 307.889 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-chlorophenyl)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) 3.69 7.85 -41.5 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.13 -34.95 3 2 1 30 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.46 -124.96 4 2 2 32 308.897 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-chlorophenyl)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) 3.69 7.98 -41.7 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.43 -124.64 4 2 2 32 308.897 3 ↓
Mid Mid (pH 6-8) 3.69 9.2 -36.72 3 2 1 30 307.889 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(4-chlorophenyl)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) 3.69 7.21 -43.5 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.38 -33.48 3 2 1 30 307.889 3 ↓
Mid Mid (pH 6-8) 3.69 9.78 -128.97 4 2 2 32 308.897 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(m-tolyl)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) 3.04 9.02 -122.26 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.04 7.11 -43.08 3 2 1 31 273.444 3 ↓
Mid Mid (pH 6-8) 3.04 8.68 -33.68 3 2 1 30 273.444 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(m-tolyl)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) 3.04 9.02 -121.82 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.04 9.3 -29.69 3 2 1 30 273.444 3 ↓
Mid Mid (pH 6-8) 3.04 7.24 -47.31 3 2 1 31 273.444 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-chlorophenyl)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) 3.67 8.15 -42.31 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.79 -128.23 4 2 2 32 308.897 3 ↓
Mid Mid (pH 6-8) 3.67 9.54 -36.18 3 2 1 30 307.889 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-chlorophenyl)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) 3.67 8.05 -41.76 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.11 -34.39 3 2 1 30 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.45 -121.24 4 2 2 32 308.897 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-chlorophenyl)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) 3.67 7.97 -42.07 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.2 -35.78 3 2 1 30 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.43 -121.05 4 2 2 32 308.897 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(3-chlorophenyl)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) 3.67 7.2 -41.71 3 2 1 31 307.889 3 ↓
Mid Mid (pH 6-8) 3.67 9.78 -128.29 4 2 2 32 308.897 3 ↓
Mid Mid (pH 6-8) 3.67 9.38 -32.57 3 2 1 30 307.889 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-methoxyphenyl)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) 2.65 7.65 -122.05 4 3 2 41 290.451 4 ↓
Mid Mid (pH 6-8) 2.65 5.5 -45.3 3 3 1 40 289.443 4 ↓
Mid Mid (pH 6-8) 2.65 7.3 -35.48 3 3 1 40 289.443 4 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-methoxyphenyl)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) 2.65 7.65 -121.88 4 3 2 41 290.451 4 ↓
Mid Mid (pH 6-8) 2.65 7.92 -31.32 3 3 1 40 289.443 4 ↓
Mid Mid (pH 6-8) 2.65 5.78 -42.74 3 3 1 40 289.443 4 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-methoxyphenyl)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) 2.62 8.04 -120.69 4 3 2 41 290.451 4 ↓
Mid Mid (pH 6-8) 2.62 7.58 -27.82 3 3 1 40 289.443 4 ↓
Mid Mid (pH 6-8) 2.62 6.57 -39.59 3 3 1 40 289.443 4 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-methoxyphenyl)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) 2.62 8.01 -120.24 4 3 2 41 290.451 4 ↓
Mid Mid (pH 6-8) 2.62 7.93 -28.44 3 3 1 40 289.443 4 ↓
Mid Mid (pH 6-8) 2.62 5.97 -42.72 3 3 1 40 289.443 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(m-tolyl)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) 3.44 9.95 -122.19 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.44 7.36 -39.78 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.44 9.71 -32.86 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(m-tolyl)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) 3.44 9.62 -117.25 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.44 8.11 -40.6 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.44 9.34 -32.61 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(m-tolyl)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) 3.44 9.62 -117.4 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.44 8.24 -40.75 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.44 9.28 -32.51 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(m-tolyl)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) 3.44 9.9 -121.95 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.44 8.26 -38.79 3 2 1 31 287.471 3 ↓
Mid Mid (pH 6-8) 3.44 9.57 -32.84 3 2 1 30 287.471 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-phenyl-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) 3.02 9.28 -121.35 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.02 7.63 -38.68 3 2 1 31 273.444 3 ↓
Mid Mid (pH 6-8) 3.02 8.94 -32.99 3 2 1 30 273.444 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-phenyl-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) 3.02 8.93 -116.83 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.02 7.53 -40.62 3 2 1 31 273.444 3 ↓
Mid Mid (pH 6-8) 3.02 8.63 -30.95 3 2 1 30 273.444 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-phenyl-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) 3.02 8.93 -117.02 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.02 7.47 -38.27 3 2 1 31 273.444 3 ↓
Mid Mid (pH 6-8) 3.02 8.64 -32.73 3 2 1 30 273.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-phenyl-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) 3.02 9.26 -121.45 4 2 2 32 274.452 3 ↓
Mid Mid (pH 6-8) 3.02 6.68 -39.73 3 2 1 31 273.444 3 ↓
Mid Mid (pH 6-8) 3.02 8.86 -29.49 3 2 1 30 273.444 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-chlorophenyl)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) 3.27 6.71 -46.37 3 2 1 31 293.862 3 ↓
Mid Mid (pH 6-8) 3.27 8.87 -126.98 4 2 2 32 294.87 3 ↓
Mid Mid (pH 6-8) 3.27 9.15 -31.8 3 2 1 30 293.862 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(3-chlorophenyl)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) 3.27 6.99 -46.78 3 2 1 31 293.862 3 ↓
Mid Mid (pH 6-8) 3.27 8.54 -35.36 3 2 1 30 293.862 3 ↓
Mid Mid (pH 6-8) 3.27 8.88 -126.82 4 2 2 32 294.87 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(o-tolyl)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) 3.42 9.53 -121.98 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.42 9.71 -28.52 3 2 1 30 287.471 3 ↓
Mid Mid (pH 6-8) 3.42 7.04 -40.8 3 2 1 31 287.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(o-tolyl)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) 3.42 9.7 -115.69 4 2 2 32 288.479 3 ↓
Mid Mid (pH 6-8) 3.42 9.56 -32.82 3 2 1 30 287.471 3 ↓
Mid Mid (pH 6-8) 3.42 8.41 -40.76 3 2 1 31 287.471 3 ↓

Parameters Provided:

ring.id = 317379
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 317379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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