7-methyl-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 664205
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-23-10-4-9-21-19(27)20(23)7-11-24(12-8-20)18(26)15-13-17(25)22-16-6-3-2-5-14(15)16/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,27)(H,22,25)
• InChIKey: XDRUYXIUVUJGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(2-oxo-1H-quinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.248512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4987524
• LogD (pH = 7.4): -0.77071446
• Log P: -0.2332561
• 摩尔折射率: 104.0848 cm^3
• 极化性: 38.903107 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.06
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 1