1-{5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 412830
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2sc(cc2)C(=O)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C16H25N3O4S2/c1-10(2)12-8-19(9-13(12)17-25(22,23)18(4)5)16(21)15-7-6-14(24-15)11(3)20/h6-7,10,12-13,17H,8-9H2,1-5H3/t12-,13+/m0/s1
• InChIKey: ODEZTTVMGGWDCF-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5415149
• LogD (pH = 7.4): 0.54130185
• Log P: 0.5415191
• 摩尔折射率: 97.7019 cm^3
• 极化性: 38.36907 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.43
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4