(3S,4R)-4-(4-fluorophenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 434486
• 分子式: C15H18FNO3S
• 平均质量: 311.3717232
• 单一同位素质量: 311.09914266
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCSC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO3S/c1-21-7-6-14(18)17-8-12(13(9-17)15(19)20)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: WORAWDGKVBRIMZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[3-(methylthio)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.279966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6578161
• LogD (pH = 7.4): -1.0763537
• Log P: 1.9011353
• 摩尔折射率: 79.7504 cm^3
• 极化性: 30.678679 Å^3
• 极化表面积: 57.61 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: 2.13
• LOG S: -3.29
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5