(1R,5R)-N,N-dimethyl-6-(4-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 789763
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)c1ccccc1)N(C)C
• InChI: InChI=1S/C23H27N3O2/c1-24(2)23(28)25-14-17-8-13-21(16-25)26(15-17)22(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-7,9-12,17,21H,8,13-16H2,1-2H3/t17-,21+/m0/s1
• InChIKey: MEIPKZJCNNVZJE-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(4-biphenylylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6763697
• LogD (pH = 7.4): 2.6763701
• Log P: 2.6763704
• 摩尔折射率: 110.6788 cm^3
• 极化性: 43.419533 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2