N-(4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 706955
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O4S/c1-2-24(21,22)18-15-6-4-14(5-7-15)16(20)19-11-9-17(10-12-19)8-3-13-23-17/h4-7,18H,2-3,8-13H2,1H3
• InChIKey: HMPREEVANDNVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)ethanesulfonamide
• 别名: N-[4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)phenyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.194206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44404888
• LogD (pH = 7.4): 0.4380015
• Log P: 0.44412687
• 摩尔折射率: 92.3915 cm^3
• 极化性: 36.15812 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3