(1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 472726
• 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)NCc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-7-9-18(10-8-17)13-24-23(28)26-15-19-11-12-21(26)16-25(14-19)22(27)20-5-3-2-4-6-20/h2-10,19,21H,11-16H2,1H3,(H,24,28)/t19-,21+/m0/s1
• InChIKey: TUAIZVCTZBPJPN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-benzoyl-N-(4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.08605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0433629
• LogD (pH = 7.4): 3.0433633
• Log P: 3.0433633
• 摩尔折射率: 110.2997 cm^3
• 极化性: 41.976192 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3