(3S,4S)-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 841782
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)c(ccc2)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H18N4O4/c24-16-5-3-7-23-17(25)8-12(21-18(16)23)9-22-10-13(14(11-22)19(26)27)15-4-1-2-6-20-15/h1-8,13-14,24H,9-11H2,(H,26,27)/t13-,14-/m1/s1
• InChIKey: VEXYYFWLZYIOLG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1152346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3002005
• LogD (pH = 7.4): -2.3557718
• Log P: -2.3008199
• 摩尔折射率: 99.5478 cm^3
• 极化性: 36.94046 Å^3
• 极化表面积: 106.33 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: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -0.94
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 4