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

• ChemBase编号: 436852
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1OC
• InChI: InChI=1S/C19H20N2O5/c1-25-13-6-3-5-12(9-13)15-10-21(11-16(15)19(23)24)18(22)14-7-4-8-20-17(14)26-2/h3-9,15-16H,10-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: JZGXECSLWQEINC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7120605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17922816
• LogD (pH = 7.4): -1.6879792
• Log P: 1.6159071
• 摩尔折射率: 94.2063 cm^3
• 极化性: 35.942028 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: 1.63
• LOG S: -3.19
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5