N-methyl-4-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}thiophene-2-carboxamide

• ChemBase编号: 633923
• 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)N1CC2(COCC2)CCC1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C14H20N2O4S2/c1-15-13(17)12-7-11(8-21-12)22(18,19)16-5-2-3-14(9-16)4-6-20-10-14/h7-8H,2-6,9-10H2,1H3,(H,15,17)
• InChIKey: BONHWWYQNMEWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-{2-oxa-7-azaspiro[4.5]decane-7-sulfonyl}thiophene-2-carboxamide
• 别名: N-methyl-4-(2-oxa-7-azaspiro[4.5]dec-7-ylsulfonyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.719456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4959887
• LogD (pH = 7.4): 0.49598688
• Log P: 0.49598873
• 摩尔折射率: 84.6803 cm^3
• 极化性: 33.07462 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: 0.85
• LOG S: -2.94
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2