N-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-sulfonyl}thiophene-2-carboxamide

• ChemBase编号: 539598
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CCC2(OCCC2)CC1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C14H20N2O4S2/c1-15-13(17)12-9-11(10-21-12)22(18,19)16-6-4-14(5-7-16)3-2-8-20-14/h9-10H,2-8H2,1H3,(H,15,17)
• InChIKey: VDDCWJZBWUFSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-sulfonyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-sulfonyl}thiophene-2-carboxamide
• 别名: N-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.719574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3045787
• LogD (pH = 7.4): 0.30457687
• Log P: 0.30457872
• 摩尔折射率: 84.7804 cm^3
• 极化性: 33.074615 Å^3
• 极化表面积: 75.71 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: 1.01
• LOG S: -2.57
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2