N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 556233
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(C(C2)C(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H29N3O3/c1-17-12-18(2)14-19(13-17)28-25(32)22-15-27(22)8-10-30(11-9-27)26(33)21-16-29(3)23-7-5-4-6-20(23)24(21)31/h4-7,12-14,16,22H,8-11,15H2,1-3H3,(H,28,32)
• InChIKey: VBPHSUXLNMATDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6711063
• LogD (pH = 7.4): 3.6711104
• Log P: 3.6711106
• 摩尔折射率: 130.9065 cm^3
• 极化性: 48.55545 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -7.17
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3