(1R,6S)-N-[4-(3-acetylphenyl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 706671
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H27N3O2/c1-16(27)18-4-3-5-19(14-18)17-6-8-20(9-7-17)24-23(28)26-13-12-21-10-11-22(15-26)25(21)2/h3-9,14,21-22H,10-13,15H2,1-2H3,(H,24,28)/t21-,22+/m0/s1
• InChIKey: BLOHBQGAYDSJIG-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[4-(3-acetylphenyl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[4-(3-acetylphenyl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(3'-acetylbiphenyl-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.37069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17980303
• LogD (pH = 7.4): 1.4614583
• Log P: 2.9620466
• 摩尔折射率: 112.727 cm^3
• 极化性: 44.007263 Å^3
• 极化表面积: 52.65 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: 3.11
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3