(3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(4-methylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 749420
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Nc2ccc(cc2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-12(2)15-10-21(11-16(15)19-25(23,24)20(4)5)17(22)18-14-8-6-13(3)7-9-14/h6-9,12,15-16,19H,10-11H2,1-5H3,(H,18,22)/t15-,16+/m0/s1
• InChIKey: ZPEJPAAXZFQRNL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(4-methylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-N-(4-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.640147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5054924
• LogD (pH = 7.4): 1.5052754
• Log P: 1.5054967
• 摩尔折射率: 100.1276 cm^3
• 极化性: 38.969383 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3