2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)thiophene-3-sulfonamide

• ChemBase编号: 535112
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C15H23N3O3S2/c16-23(20,21)13-6-11-22-14(13)15(19)18-8-3-7-17(9-10-18)12-4-1-2-5-12/h6,11-12H,1-5,7-10H2,(H2,16,20,21)
• InChIKey: ZHDKGKDTYSIGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)thiophene-3-sulfonamide
• IUPAC传统名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)thiophene-3-sulfonamide
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.034474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4189372
• LogD (pH = 7.4): 0.33637708
• Log P: 0.7532459
• 摩尔折射率: 91.3063 cm^3
• 极化性: 35.69084 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.36
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3