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

• ChemBase编号: 829564
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CSc2ccccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S2/c1-13(2)15-10-20(11-16(15)18-25(22,23)19(3)4)17(21)12-24-14-8-6-5-7-9-14/h5-9,13,15-16,18H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: IFUSHKDICOWJCP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.651045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0758302
• LogD (pH = 7.4): 1.0756186
• Log P: 1.0758344
• 摩尔折射率: 102.36 cm^3
• 极化性: 40.960716 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5