(1R,5S,8S)-3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 495491
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: CCn1c(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)nc2c1cccc2
• InChI: InChI=1S/C17H23N3O/c1-2-20-15-6-4-3-5-14(15)18-16(20)11-19-9-12-7-8-13(10-19)17(12)21/h3-6,12-13,17,21H,2,7-11H2,1H3/t12-,13+,17+
• InChIKey: YUBKYYYCDLFSRM-LAQFHYBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52248716
• LogD (pH = 7.4): 1.1835978
• Log P: 1.6675321
• Molar Refractivity: 83.2384 cm^3
• Polarizability: 33.689117 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.27
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3