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

• ChemBase编号: 440959
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-20(17-7-3-1-4-8-17)23-13-16-11-12-19(15-23)24(14-16)21(26)22-18-9-5-2-6-10-18/h1-10,16,19H,11-15H2,(H,22,26)/t16-,19+/m0/s1
• InChIKey: SPXKNFXPJCJNKT-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8230371
• LogD (pH = 7.4): 2.823037
• Log P: 2.8230374
• 摩尔折射率: 102.2043 cm^3
• 极化性: 38.360325 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: 1.72
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2