(3S,4R)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 771249
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-3-17-21-12(2)14(19(25)22-17)9-18(24)23-10-15(16(11-23)20(26)27)13-7-5-4-6-8-13/h4-8,15-16H,3,9-11H2,1-2H3,(H,26,27)(H,21,22,25)/t15-,16+/m0/s1
• InChIKey: YKBQHNZVSZEUQA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1886663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49264407
• LogD (pH = 7.4): -2.2104385
• Log P: 0.83703774
• 摩尔折射率: 100.2283 cm^3
• 极化性: 38.100742 Å^3
• 极化表面积: 99.07 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: 2
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5