N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 341248
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27ClN2O3/c1-15-4-5-17(12-16(15)2)23(29)27-10-8-24(9-11-27)14-19(24)22(28)26-18-6-7-21(30-3)20(25)13-18/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,26,28)
• InChIKey: CSYHUFPAOHFFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(3,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.375207
• LogD (pH = 7.4): 4.3752074
• Log P: 4.3752074
• 摩尔折射率: 120.1609 cm^3
• 极化性: 45.16842 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3