(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 678490
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23FN2O4S/c1-18(2)24(22,23)9-3-8-19-10-14(15(11-19)16(20)21)12-4-6-13(17)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: RSJJKVCWAICLRM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(4-fluorophenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1620197
• LogD (pH = 7.4): -2.1734898
• Log P: -2.1616313
• 摩尔折射率: 89.2785 cm^3
• 极化性: 35.12282 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6