(1S,6R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 396399
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H23ClN2O2/c1-21-12-16-8-7-15(11-17(21)23)22(16)18(24)19(9-2-10-19)13-3-5-14(20)6-4-13/h3-6,15-16H,2,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: FPSBZQRLTKPRAJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6445036
• LogD (pH = 7.4): 2.6445038
• Log P: 2.6445038
• 摩尔折射率: 92.9723 cm^3
• 极化性: 36.373974 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: 2.58
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2