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

• ChemBase编号: 330808
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O4/c1-11-19-8-13(17(23)20-11)7-16(22)21-9-14(15(10-21)18(24)25)12-5-3-2-4-6-12/h2-6,8,14-15H,7,9-10H2,1H3,(H,24,25)(H,19,20,23)/t14-,15+/m0/s1
• InChIKey: KOKZINDCTMMLDH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1338286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4475849
• LogD (pH = 7.4): -3.1488078
• Log P: -0.06557081
• 摩尔折射率: 89.7823 cm^3
• 极化性: 34.433983 Å^3
• 极化表面积: 99.07 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: 2
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4