(1R,5S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 572271
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N2C[C@@H]3CC[C@H]2CNC3)cc1
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(25-13-15-5-8-18(25)12-22-11-15)24-16-6-9-17(10-7-16)26-14-23-19-3-1-2-4-20(19)26/h1-4,6-7,9-10,14-15,18,22H,5,8,11-13H2,(H,24,27)/t15-,18+/m1/s1
• InChIKey: APUFFPKMEUVPFK-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-(1,3-benzodiazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-[4-(1H-benzimidazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.723459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61627597
• LogD (pH = 7.4): 1.1163008
• Log P: 2.5268133
• 摩尔折射率: 115.872 cm^3
• 极化性: 42.080128 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 2