(3S,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 318764
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(c(c1)OC)OC)F)c1ncccc1)C(=O)O
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-7-12(15(20)8-18(17)26-2)9-22-10-13(14(11-22)19(23)24)16-5-3-4-6-21-16/h3-8,13-14H,9-11H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
• InChIKey: DHWFZQQFPQJSJS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2-fluoro-4,5-dimethoxybenzyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4275985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71403754
• LogD (pH = 7.4): -0.76894325
• Log P: -0.7147945
• 摩尔折射率: 93.3052 cm^3
• 极化性: 36.126167 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.86
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6