2-(2-chlorophenyl)-1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 601137
• 分子式: C17H26ClN3O3S
• 平均质量: 387.92464
• 单一同位素质量: 387.13834039
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2c(Cl)cccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H26ClN3O3S/c1-12(2)14-10-21(11-16(14)19-25(23,24)20(3)4)17(22)9-13-7-5-6-8-15(13)18/h5-8,12,14,16,19H,9-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: GCQBQVQQWCOJKP-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.651193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5227566
• LogD (pH = 7.4): 1.5225451
• Log P: 1.5227609
• 摩尔折射率: 99.4813 cm^3
• 极化性: 39.80841 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4