(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 701248
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-3-20-19-21-8-12(9-22-19)17(24)23-10-14(15(11-23)18(25)26)13-6-4-5-7-16(13)27-2/h4-9,14-15H,3,10-11H2,1-2H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: XDRMVGDFBJUFTO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5421097
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9842529
• LogD (pH = 7.4): -2.3855066
• Log P: 0.98165494
• 摩尔折射率: 101.1392 cm^3
• 极化性: 37.359562 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6