(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 370199
• 分子式: C19H19FN2O5
• 平均质量: 374.3629632
• 单一同位素质量: 374.12779994
• SMILES: N1(C(=O)c2ncccc2F)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncccc1F
• InChI: InChI=1S/C19H19FN2O5/c1-26-15-7-3-5-11(17(15)27-2)12-9-22(10-13(12)19(24)25)18(23)16-14(20)6-4-8-21-16/h3-8,12-13H,9-10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: VFJMGSFSWWCTEI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(3-fluoropyridin-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7282777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22150587
• LogD (pH = 7.4): -1.7438662
• Log P: 1.5500017
• 摩尔折射率: 93.7372 cm^3
• 极化性: 35.68931 Å^3
• 极化表面积: 88.96 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: 1
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5