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

• ChemBase编号: 595294
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N3O5/c1-11-5-3-4-6-13(11)14-9-22(10-15(14)18(25)26)16(23)7-12-8-20-19(27)21(2)17(12)24/h3-6,8,14-15H,7,9-10H2,1-2H3,(H,20,27)(H,25,26)/t14-,15+/m0/s1
• InChIKey: HNTXJYVJLZEJEP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2086563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.985181
• LogD (pH = 7.4): -2.7025268
• Log P: 0.3253196
• 摩尔折射率: 96.3398 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: 1.78
• LOG S: -3.43
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4