N'-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]butanediamide

• ChemBase编号: 420850
• 分子式: C12H23N3O4S
• 平均质量: 305.39372
• 单一同位素质量: 305.14092723
• SMILES: S(=O)(=O)(CCNC(=O)CCC(=O)NC1CCCC1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C12H23N3O4S/c1-13-20(18,19)9-8-14-11(16)6-7-12(17)15-10-4-2-3-5-10/h10,13H,2-9H2,1H3,(H,14,16)(H,15,17)
• InChIKey: VDZDBUNZKPGPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-{2-[(methylamino)sulfonyl]ethyl}succinamide

理论计算性质

JChem

• 极化性: 29.949799 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.692984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5412236
• LogD (pH = 7.4): -1.541243
• Log P: -1.5412234
• 摩尔折射率: 74.5064 cm^3

Provided by Chembridge

• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.59