(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 622256
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN2O4/c1-25-16-8-12(5-6-20-16)17(22)21-9-14(15(10-21)18(23)24)11-3-2-4-13(19)7-11/h2-8,14-15H,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: JZEQKAAJXXAOCL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-methoxyisonicotinoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6341267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.050060052
• LogD (pH = 7.4): -1.4159635
• Log P: 1.9162803
• 摩尔折射率: 87.9595 cm^3
• 极化性: 33.132412 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4