4-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 323342
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H22N2O5S2/c1-16-14(18)13-8-12(10-23-13)24(19,20)17-11-2-5-22-15(9-11)3-6-21-7-4-15/h8,10-11,17H,2-7,9H2,1H3,(H,16,18)
• InChIKey: JDZOUPGSUHCTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N-methylthiophene-2-carboxamide
• 别名: 4-[(1,9-dioxaspiro[5.5]undec-4-ylamino)sulfonyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.259979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36377558
• LogD (pH = 7.4): -0.36897978
• Log P: -0.3637087
• 摩尔折射率: 90.8182 cm^3
• 极化性: 35.644783 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.68
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 3