(1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 683088
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O/c26-21(25-13-14-4-3-5-17(25)12-14)22-16-10-8-15(9-11-16)20-23-18-6-1-2-7-19(18)24-20/h1-2,6-11,14,17H,3-5,12-13H2,(H,22,26)(H,23,24)/t14-,17+/m1/s1
• InChIKey: AHHJFUWDMVSFBV-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1R*,5S*)-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.505302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.725479
• LogD (pH = 7.4): 3.8794987
• Log P: 3.881933
• 摩尔折射率: 112.5564 cm^3
• 极化性: 40.550755 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2