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

• ChemBase编号: 313406
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)c2cc(Cl)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H23ClN2O2/c20-16-6-2-5-15(9-16)19(24)22-11-13-7-8-17(22)12-21(10-13)18(23)14-3-1-4-14/h2,5-6,9,13-14,17H,1,3-4,7-8,10-12H2/t13-,17+/m0/s1
• InChIKey: AWPGZYQEBLXQRK-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chlorobenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chlorobenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chlorobenzoyl)-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): 2.7437465
• LogD (pH = 7.4): 2.743748
• Log P: 2.743748
• 摩尔折射率: 93.8775 cm^3
• 极化性: 36.166416 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: 2.27
• LOG S: -3.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2