N-(3-chloro-4-methoxyphenyl)-6-(2,5,7-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 346207
• 分子式: C28H30ClN3O3
• 平均质量: 492.0091
• 单一同位素质量: 491.19756952
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C28H30ClN3O3/c1-16-11-17(2)25-20(13-18(3)30-23(25)12-16)27(34)32-9-7-28(8-10-32)15-21(28)26(33)31-19-5-6-24(35-4)22(29)14-19/h5-6,11-14,21H,7-10,15H2,1-4H3,(H,31,33)
• InChIKey: ZRXSSQWINRDQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(2,5,7-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(2,5,7-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6369367
• LogD (pH = 7.4): 4.663877
• Log P: 4.6642323
• 摩尔折射率: 138.6737 cm^3
• 极化性: 53.53521 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3