{[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 696861
• 分子式: C14H22ClN3O3S2
• 平均质量: 379.92578
• 单一同位素质量: 379.07911126
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2sc(cc2)Cl)C1)C(C)C)N(C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H22ClN3O3S2/c1-9(2)10-7-18(14(19)12-5-6-13(15)22-12)8-11(10)16-23(20,21)17(3)4/h5-6,9-11,16H,7-8H2,1-4H3/t10-,11+/m0/s1
• InChIKey: KRNQCTPLNVNMTK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6214685
• LogD (pH = 7.4): 1.6212556
• Log P: 1.6214728
• 摩尔折射率: 91.4797 cm^3
• 极化性: 36.577316 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3