(3S,4R)-N-(2,5-dimethylphenyl)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 389950
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Nc2c(ccc(c2)C)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-12(2)15-10-22(11-17(15)20-26(24,25)21(5)6)18(23)19-16-9-13(3)7-8-14(16)4/h7-9,12,15,17,20H,10-11H2,1-6H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: JDAHXCHYGQPSKL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2,5-dimethylphenyl)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2,5-dimethylphenyl)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-N-(2,5-dimethylphenyl)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.639975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0189137
• LogD (pH = 7.4): 2.0186968
• Log P: 2.018918
• 摩尔折射率: 105.1688 cm^3
• 极化性: 40.730965 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: 1.92
• LOG S: -3.63
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3