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

• ChemBase编号: 561053
• 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(c(ccn1)OC)OC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1ccnc(c1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-7-8-21-16(18(17)26-2)11-22-9-14(15(10-22)19(23)24)12-3-5-13(20)6-4-12/h3-8,14-15H,9-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: OGNVDWWDZXWFNM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.723779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81544346
• LogD (pH = 7.4): -0.9514524
• Log P: -0.818269
• 摩尔折射率: 93.2579 cm^3
• 极化性: 36.12713 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: 2.15
• LOG S: -5.73
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6