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

• ChemBase编号: 763037
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-10-6-21(17(26)19-15(10)23)9-14(22)20-7-12(13(8-20)16(24)25)11-2-4-18-5-3-11/h2-6,12-13H,7-9H2,1H3,(H,24,25)(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: OPZIHLANUDFSMG-QWHCGFSZSA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.802549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5506096
• LogD (pH = 7.4): -4.1346483
• Log P: -2.0305963
• 摩尔折射率: 88.9599 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: -0.79
• LOG S: -1.15
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4