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

• ChemBase编号: 525571
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O5/c1-10-12(16(23)20-18(26)19-10)7-15(22)21-8-13(14(9-21)17(24)25)11-5-3-2-4-6-11/h2-6,13-14H,7-9H2,1H3,(H,24,25)(H2,19,20,23,26)/t13-,14+/m0/s1
• InChIKey: RAGUWUNSJRSXTH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2742233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4584292
• LogD (pH = 7.4): -3.1925569
• Log P: -0.20970514
• 摩尔折射率: 92.221 cm^3
• 极化性: 34.964558 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 4