1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase ID: 314217
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1C[C@@H]3[C@H](C1)[C@H]1C[C@@H]3CC1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-12-19-21-17-3-1-2-4-18(17)23(19)8-7-20(25)22-10-15-13-5-6-14(9-13)16(15)11-22/h1-4,13-16,24H,5-12H2/t13-,14+,15-,16+
• InChIKey: YGUZAQCQQXJSDL-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• Synonyms: (1-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3213037
• LogD (pH = 7.4): 1.3706307
• Log P: 1.3713005
• Molar Refractivity: 94.9857 cm^3
• Polarizability: 38.222656 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4