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

• ChemBase编号: 778069
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O3/c1-2-15-9-13(7-8-21-15)18(23)22-10-16(17(11-22)19(24)25)12-3-5-14(20)6-4-12/h3-9,16-17H,2,10-11H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: VUZAAQBMVXCKSQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5713227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.667019
• LogD (pH = 7.4): -0.9174865
• Log P: 1.7080013
• 摩尔折射率: 90.4012 cm^3
• 极化性: 34.16335 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.16
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4