(3S,4R)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 657599
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H18N4O5/c1-9-11(15(23)20-17(26)19-9)6-14(22)21-7-12(13(8-21)16(24)25)10-2-4-18-5-3-10/h2-5,12-13H,6-8H2,1H3,(H,24,25)(H2,19,20,23,26)/t12-,13+/m0/s1
• InChIKey: QQEAGSHENOFLPP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(6-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-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-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: 3.929653
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8549807
• LogD (pH = 7.4): -4.4612937
• Log P: -2.5569055
• 摩尔折射率: 90.0641 cm^3
• 极化性: 34.116222 Å^3
• 极化表面积: 128.7 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: 3
• Log P: -0.04
• LOG S: -1.79
• 极化表面积: 136.22 Å^2
• 可自由旋转的化学键: 4