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

• ChemBase编号: 656032
• 分子式: C17H26FN3O4S
• 平均质量: 387.4694432
• 单一同位素质量: 387.16280555
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)COc2ccc(F)cc2)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26FN3O4S/c1-12(2)15-9-21(10-16(15)19-26(23,24)20(3)4)17(22)11-25-14-7-5-13(18)6-8-14/h5-8,12,15-16,19H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CPIMPOLJJCRSPJ-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-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
• 别名: N'-{(3S*,4R*)-1-[(4-fluorophenoxy)acetyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.650597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7439776
• LogD (pH = 7.4): 0.74376583
• Log P: 0.74398184
• 摩尔折射率: 96.1331 cm^3
• 极化性: 38.336563 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5