N,N-dimethyl-4-({8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 487761
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1ccc(CN2C(=O)CCC3(C2)COCC3)cc1)N(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc(cc1)S(=O)(=O)N(C)C)COCC2
• InChI: InChI=1S/C17H24N2O4S/c1-18(2)24(21,22)15-5-3-14(4-6-15)11-19-12-17(8-7-16(19)20)9-10-23-13-17/h3-6H,7-13H2,1-2H3
• InChIKey: FJULXYGNVOKEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-({8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}methyl)benzenesulfonamide
• 别名: N,N-dimethyl-4-[(8-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49828747
• LogD (pH = 7.4): 0.4982876
• Log P: 0.4982876
• 摩尔折射率: 91.9835 cm^3
• 极化性: 36.33506 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 0.6
• LOG S: -2.74
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3