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

• ChemBase编号: 769445
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2cc(F)ccc2)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-12(2)15-10-21(11-16(15)19-25(23,24)20(3)4)17(22)9-13-6-5-7-14(18)8-13/h5-8,12,15-16,19H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CSFZAIABNMPAND-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-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: N'-{(3S*,4R*)-1-[(3-fluorophenyl)acetyl]-4-isopropylpyrrolidin-3-yl}-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): 1.0614139
• LogD (pH = 7.4): 1.0612024
• Log P: 1.061418
• 摩尔折射率: 94.8929 cm^3
• 极化性: 37.616276 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: 1.58
• LOG S: -3.26
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4