7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 496395
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C)cccn2)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1cc(C)cc2c1nccc2
• InChI: InChI=1S/C17H17N3O4S/c1-11-7-12-3-2-5-18-15(12)13(8-11)25(23,24)20-6-4-17(10-20)9-14(21)19-16(17)22/h2-3,5,7-8H,4,6,9-10H2,1H3,(H,19,21,22)
• InChIKey: BOTHIOLAWSDEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(6-methylquinolin-8-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.109927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5674903
• LogD (pH = 7.4): 0.5666703
• Log P: 0.5675068
• 摩尔折射率: 90.1105 cm^3
• 极化性: 36.72725 Å^3
• 极化表面积: 96.44 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 1