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

• ChemBase编号: 584860
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25ClN2O2/c1-13-9-16(21)6-8-18(13)20(25)23-11-14-5-7-17(23)12-22(10-14)19(24)15-3-2-4-15/h6,8-9,14-15,17H,2-5,7,10-12H2,1H3/t14-,17+/m0/s1
• InChIKey: BCLXOLDYBBVMNQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-2-methylbenzoyl)-3-(cyclobutylcarbonyl)-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): 3.2571678
• LogD (pH = 7.4): 3.2571692
• Log P: 3.2571692
• 摩尔折射率: 98.9187 cm^3
• 极化性: 37.930885 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: 2.69
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2