N-(3-chloro-4-methoxyphenyl)-6-(3,5-dimethoxybenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 318360
• 分子式: C24H27ClN2O5
• 平均质量: 458.93458
• 单一同位素质量: 458.16084965
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C24H27ClN2O5/c1-30-17-10-15(11-18(13-17)31-2)23(29)27-8-6-24(7-9-27)14-19(24)22(28)26-16-4-5-21(32-3)20(25)12-16/h4-5,10-13,19H,6-9,14H2,1-3H3,(H,26,28)
• InChIKey: AGUVOUVWJMHIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(3,5-dimethoxybenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(3,5-dimethoxybenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(3,5-dimethoxybenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.033022
• LogD (pH = 7.4): 3.033022
• Log P: 3.033022
• 摩尔折射率: 123.0049 cm^3
• 极化性: 46.71854 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.95
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3