(3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 785357
• 分子式: C17H16FNO5
• 平均质量: 333.3110432
• 单一同位素质量: 333.10125084
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1oc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H16FNO5/c18-11-3-1-2-10(6-11)13-8-19(9-14(13)16(20)21)7-12-4-5-15(24-12)17(22)23/h1-6,13-14H,7-9H2,(H,20,21)(H,22,23)/t13-,14+/m0/s1
• InChIKey: VWFMVBFEPFQMSC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-carboxy-2-furyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.635081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5843482
• LogD (pH = 7.4): -4.0810957
• Log P: -0.9375445
• 摩尔折射率: 82.5352 cm^3
• 极化性: 31.282822 Å^3
• 极化表面积: 90.98 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -5.01
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5