(1R,5S,8S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 500284
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)cc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-21-15-6-7-16(21)13-25(12-15)22(27)24-17-8-10-18(11-9-17)26-14-23-19-4-2-3-5-20(19)26/h2-5,8-11,14-16,21H,6-7,12-13H2,1H3,(H,24,27)/t15-,16+,21+
• InChIKey: KITQHYOXJWEGGD-JIPZTSHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-[4-(1,3-benzodiazol-1-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[4-(1H-benzimidazol-1-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.764196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7733614
• LogD (pH = 7.4): 2.94587
• Log P: 2.948763
• 摩尔折射率: 118.8013 cm^3
• 极化性: 43.06978 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3