8-cyclopropyl-N-(2,3-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 642439
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1c(c(ccc1)C)C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-5-3-6-18(16(15)2)22-20(26)23-12-4-10-21(13-23)11-9-19(25)24(14-21)17-7-8-17/h3,5-6,17H,4,7-14H2,1-2H3,(H,22,26)
• InChIKey: CXQVGSVBTMVYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropyl-N-(2,3-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-cyclopropyl-N-(2,3-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-cyclopropyl-N-(2,3-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.61164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8576207
• LogD (pH = 7.4): 2.8576207
• Log P: 2.857621
• 摩尔折射率: 103.6928 cm^3
• 极化性: 39.152603 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2