6-(6-ethyl-2-methylquinoline-4-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 485221
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-3-19-9-10-24-21(16-19)22(15-18(2)28-24)26(32)30-13-11-27(12-14-30)17-23(27)25(31)29-20-7-5-4-6-8-20/h4-10,15-16,23H,3,11-14,17H2,1-2H3,(H,29,31)
• InChIKey: ZYTDXPGOQYJZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.144009
• LogD (pH = 7.4): 4.1489425
• Log P: 4.149006
• 摩尔折射率: 126.9655 cm^3
• 极化性: 49.234165 Å^3
• 极化表面积: 62.3 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: 3.76
• LOG S: -7.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3