N-[(4-chlorophenyl)methyl]-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 692638
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1ccc(Cl)cc1)CCC2)C1CC1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26ClN3O2/c21-16-4-2-15(3-5-16)12-22-19(26)23-11-1-9-20(13-23)10-8-18(25)24(14-20)17-6-7-17/h2-5,17H,1,6-14H2,(H,22,26)
• InChIKey: CHXAQZLXKHUGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(4-chlorobenzyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514722
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.141727
• LogD (pH = 7.4): 2.1417274
• Log P: 2.1417274
• 摩尔折射率: 101.4694 cm^3
• 极化性: 39.357635 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3