1-(4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 437958
• 分子式: C16H27N3O3S2
• 平均质量: 373.53388
• 单一同位素质量: 373.14938374
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(sc1)C(=O)C)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H27N3O3S2/c1-11(2)14-8-19(7-13-6-16(12(3)20)23-10-13)9-15(14)17-24(21,22)18(4)5/h6,10-11,14-15,17H,7-9H2,1-5H3/t14-,15+/m0/s1
• InChIKey: RARKHEUUMJTHEG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: N'-{(3S*,4R*)-1-[(5-acetyl-3-thienyl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.703014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28297284
• LogD (pH = 7.4): 0.95108
• Log P: 1.052484
• 摩尔折射率: 97.5887 cm^3
• 极化性: 38.814274 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5