(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluoropyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 461423
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: N1(C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O)c1c(F)cncc1
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1ccncc1F
• InChI: InChI=1S/C18H19FN2O4/c1-24-16-5-3-4-11(17(16)25-2)12-9-21(10-13(12)18(22)23)15-6-7-20-8-14(15)19/h3-8,12-13H,9-10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: XYGGBQVPTQSAIY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8532174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7321019
• LogD (pH = 7.4): -0.26722726
• Log P: 0.78036374
• 摩尔折射率: 89.666 cm^3
• 极化性: 33.928406 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 2.2
• LOG S: -3.21
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5