2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 412084
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H19N3O4S2/c1-16-6-2-4-14(13(16)19)5-7-17(9-14)12(18)11-10(3-8-22-11)23(15,20)21/h3,8H,2,4-7,9H2,1H3,(H2,15,20,21)
• InChIKey: DLWBXERGMYZQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophene-3-sulfonamide
• 别名: 2-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.990855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25806504
• LogD (pH = 7.4): -0.2676725
• Log P: -0.25794056
• 摩尔折射率: 86.5905 cm^3
• 极化性: 33.63392 Å^3
• 极化表面积: 100.78 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: -1.07
• LOG S: -2.2
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2