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

• ChemBase编号: 548014
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-3-20-19-21-8-13(9-22-19)17(24)23-10-15(16(11-23)18(25)26)14-7-5-4-6-12(14)2/h4-9,15-16H,3,10-11H2,1-2H3,(H,25,26)(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: YMQHJHVGSVEDHO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11621932
• LogD (pH = 7.4): -1.639947
• Log P: 1.6527476
• 摩尔折射率: 99.7172 cm^3
• 极化性: 36.57746 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7410522

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5