(1S,5R)-3-benzoyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 725470
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Nc3cc(cc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-16-10-17(2)12-20(11-16)24-23(28)26-14-18-8-9-21(26)15-25(13-18)22(27)19-6-4-3-5-7-19/h3-7,10-12,18,21H,8-9,13-15H2,1-2H3,(H,24,28)/t18-,21+/m0/s1
• InChIKey: GMQSRNZSIODVAA-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-benzoyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-benzoyl-N-(3,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.402044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8498797
• LogD (pH = 7.4): 3.8498797
• Log P: 3.84988
• 摩尔折射率: 112.2867 cm^3
• 极化性: 41.8892 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.64
• LOG S: -4.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2