(3S,4R)-1-[(4-carboxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 545671
• 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)Cc1ccc(C(=O)O)cc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18FNO4/c20-15-7-5-13(6-8-15)16-10-21(11-17(16)19(24)25)9-12-1-3-14(4-2-12)18(22)23/h1-8,16-17H,9-11H2,(H,22,23)(H,24,25)/t16-,17+/m0/s1
• InChIKey: PMFGHUXWGKTUSI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0817351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4342599
• LogD (pH = 7.4): -2.996105
• Log P: -0.025346281
• 摩尔折射率: 90.2668 cm^3
• 极化性: 34.30416 Å^3
• 极化表面积: 77.84 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -6.16
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5