(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 795482
• 分子式: C18H16FNO4
• 平均质量: 329.3223432
• 单一同位素质量: 329.10633622
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H16FNO4/c19-13-3-1-2-12(8-13)15-9-20(10-16(15)18(23)24)17(22)11-4-6-14(21)7-5-11/h1-8,15-16,21H,9-10H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: RMJBYZKYBGLSHC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.873594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76197803
• LogD (pH = 7.4): -0.86931604
• Log P: 2.3936012
• 摩尔折射率: 85.3206 cm^3
• 极化性: 32.081787 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.4
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3