(3S,4S)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 766405
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H20N4O4/c1-11-7-12(2)22(18(26)20-11)10-16(23)21-8-13(14(9-21)17(24)25)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: FNGIFGVVCCTFJK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.758211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1951768
• LogD (pH = 7.4): -3.7768998
• Log P: -1.4397321
• 摩尔折射率: 93.533 cm^3
• 极化性: 35.40345 Å^3
• 极化表面积: 103.17 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: 1
• Log P: -0.6
• LOG S: -1.3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4