N-(3-chloro-4-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 635229
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-14-4-5-15(12-16(14)20)21-18(26)24-11-10-23(3)19(13-24)7-6-17(25)22(2)9-8-19/h4-5,12H,6-11,13H2,1-3H3,(H,21,26)
• InChIKey: BMGWSWOZCVZANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(3-chloro-4-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.464928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45960927
• LogD (pH = 7.4): 1.2683109
• Log P: 1.8053858
• 摩尔折射率: 104.898 cm^3
• 极化性: 39.68877 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1