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

• ChemBase编号: 820271
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O3S2/c1-16-7-5-14(9-16)4-2-6-17(10-14)13(18)12-11(3-8-21-12)22(15,19)20/h3,8H,2,4-7,9-10H2,1H3,(H2,15,19,20)
• InChIKey: VACVCWGUNZZLBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.772852
• LogD (pH = 7.4): -1.1210582
• Log P: -0.14676899
• 摩尔折射率: 86.7592 cm^3
• 极化性: 33.862316 Å^3
• 极化表面积: 83.71 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: -0.22
• LOG S: -2.83
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 2