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

• ChemBase编号: 650215
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N3O5/c1-11-5-3-4-6-13(11)14-8-21(9-15(14)18(25)26)16(23)10-22-7-12(2)17(24)20-19(22)27/h3-7,14-15H,8-10H2,1-2H3,(H,25,26)(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: FPPMZVFZIOHFAW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2086554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6315344
• LogD (pH = 7.4): -2.3496459
• Log P: 0.678976
• 摩尔折射率: 96.158 cm^3
• 极化性: 36.71941 Å^3
• 极化表面积: 107.02 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: 1.16
• LOG S: -2.9
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4