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

• ChemBase编号: 793058
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(=O)[nH]c(=O)cc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-12-4-2-3-5-13(12)14-10-22(11-15(14)18(25)26)17(24)7-9-21-8-6-16(23)20-19(21)27/h2-6,8,14-15H,7,9-11H2,1H3,(H,25,26)(H,20,23,27)/t14-,15+/m0/s1
• InChIKey: XYGFLIIJSIDELI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2644105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73751193
• LogD (pH = 7.4): -2.4700375
• Log P: 0.52043825
• 摩尔折射率: 96.5003 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5