6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 697840
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1CC2(COCC2)CCC1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H22N2O4S/c20-16-5-2-13-10-14(3-4-15(13)18-16)24(21,22)19-8-1-6-17(11-19)7-9-23-12-17/h3-4,10H,1-2,5-9,11-12H2,(H,18,20)
• InChIKey: ZAKUYLDAARCZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-(2-oxa-7-azaspiro[4.5]dec-7-ylsulfonyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.106665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.052164
• LogD (pH = 7.4): 1.0521632
• Log P: 1.0521641
• 摩尔折射率: 91.9432 cm^3
• 极化性: 35.607414 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.79
• LOG S: -4.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1