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

• ChemBase编号: 530036
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-3-14-10-13(8-9-21-14)19(23)22-11-16(17(12-22)20(24)25)15-6-4-5-7-18(15)26-2/h4-10,16-17H,3,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: RTOJNXGQEBSPRN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.533489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30009776
• LogD (pH = 7.4): -1.2509285
• Log P: 1.3669479
• 摩尔折射率: 96.648 cm^3
• 极化性: 36.989864 Å^3
• 极化表面积: 79.73 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: 1.57
• LOG S: -3.12
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5