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

• ChemBase编号: 434394
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1OC
• InChI: InChI=1S/C19H20N2O5/c1-25-16-6-4-3-5-13(16)14-10-21(11-15(14)19(23)24)18(22)12-7-8-20-17(9-12)26-2/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ODFPAGWFXJOUGG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5639098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31871974
• LogD (pH = 7.4): -1.7408993
• Log P: 1.6159071
• 摩尔折射率: 94.2063 cm^3
• 极化性: 35.939735 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5