2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 442718
• 分子式: C13H18N2O4S2
• 平均质量: 330.42302
• 单一同位素质量: 330.07079907
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C13H18N2O4S2/c14-21(17,18)10-2-9-20-11(10)12(16)15-6-4-13(5-7-15)3-1-8-19-13/h2,9H,1,3-8H2,(H2,14,17,18)
• InChIKey: JAJUISBAVAMAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}thiophene-3-sulfonamide
• 别名: 2-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.991114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.080778494
• LogD (pH = 7.4): 0.071176425
• Log P: 0.08090266
• 摩尔折射率: 79.8837 cm^3
• 极化性: 31.25254 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.48
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2