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

• ChemBase编号: 662542
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H18N4O5/c1-20-15(23)11(7-19-17(20)26)6-14(22)21-8-12(13(9-21)16(24)25)10-2-4-18-5-3-10/h2-5,7,12-13H,6,8-9H2,1H3,(H,19,26)(H,24,25)/t12-,13+/m0/s1
• InChIKey: HFWWZNLZOYNVGP-QWHCGFSZSA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8025503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.904256
• LogD (pH = 7.4): -4.4875293
• Log P: -2.384253
• 摩尔折射率: 89.1417 cm^3
• 极化性: 34.116222 Å^3
• 极化表面积: 119.91 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: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -1.67
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4