(1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 839303
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22ClN3O2/c1-14-10-16(22)6-8-18(14)20(26)25-12-15-5-7-17(25)13-24(11-15)21(27)19-4-2-3-9-23-19/h2-4,6,8-10,15,17H,5,7,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: BNWWZWZVJSYPEJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-2-methylbenzoyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.055141
• LogD (pH = 7.4): 3.0551565
• Log P: 3.0551567
• 摩尔折射率: 105.0601 cm^3
• 极化性: 39.78191 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2