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

• ChemBase编号: 502295
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)Cc1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H18FNO4/c20-14-7-5-12(6-8-14)15-10-21(11-16(15)19(24)25)18(23)9-13-3-1-2-4-17(13)22/h1-8,15-16,22H,9-11H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: MPOAHZBMGGINQJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.097922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9579719
• LogD (pH = 7.4): -0.7320512
• Log P: 2.3737664
• 摩尔折射率: 89.372 cm^3
• 极化性: 34.11838 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