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

• ChemBase编号: 389245
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: N1(C(=O)c2c(Cl)cccc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O2/c22-19-9-5-4-8-18(19)21(26)24-13-15-10-11-17(24)14-23(12-15)20(25)16-6-2-1-3-7-16/h1-9,15,17H,10-14H2/t15-,17+/m0/s1
• InChIKey: OMNLKLBJRKCELZ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.373557
• LogD (pH = 7.4): 3.3735573
• Log P: 3.3735573
• 摩尔折射率: 102.5478 cm^3
• 极化性: 38.907284 Å^3
• 极化表面积: 40.62 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: 2.35
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2