(1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide

• ChemBase编号: 864200
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)Nc2cc(CN)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H23N3O/c17-9-12-3-2-6-15(8-12)18-16(20)19-10-13-4-1-5-14(7-13)11-19/h2-3,6,8,13-14H,1,4-5,7,9-11,17H2,(H,18,20)
• InChIKey: OFKZCQKVVYFAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3369665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9195696
• LogD (pH = 7.4): 0.31303546
• Log P: 2.0116858
• 摩尔折射率: 81.7485 cm^3
• 极化性: 31.14097 Å^3
• 极化表面积: 58.36 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: 1.76
• LOG S: -2.7
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2