(1S,5R)-3-benzoyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 391190
• 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)NCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(20-9-5-2-6-10-20)25-15-19-11-12-21(17-25)26(16-19)23(28)24-14-13-18-7-3-1-4-8-18/h1-10,19,21H,11-17H2,(H,24,28)/t19-,21+/m0/s1
• InChIKey: GBYJFNFUMZXCGO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-benzoyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-benzoyl-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.239063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8186026
• LogD (pH = 7.4): 2.818603
• Log P: 2.8186033
• 摩尔折射率: 110.0135 cm^3
• 极化性: 42.055916 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4