(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 387610
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(cc1)O)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H18FNO4/c20-14-3-1-2-13(9-14)16-10-21(11-17(16)19(24)25)18(23)8-12-4-6-15(22)7-5-12/h1-7,9,16-17,22H,8,10-11H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YRANEOBTBUXWQB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1646748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0215518
• LogD (pH = 7.4): -0.68684787
• Log P: 2.3737664
• 摩尔折射率: 89.372 cm^3
• 极化性: 34.11818 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.04
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4