7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 637173
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-12-8-14(19-9-12)18(25)22-7-6-13-15(10-22)20-16(21-17(13)24)11-4-2-1-3-5-11/h1-5,12,14,19,23H,6-10H2,(H,20,21,24)/t12-,14+/m1/s1
• InChIKey: XINQSVHWUHQZAP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4R)-4-hydroxy-L-prolyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.7667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.745961
• LogD (pH = 7.4): -2.362493
• Log P: -1.2499008
• 摩尔折射率: 92.745 cm^3
• 极化性: 35.300148 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.93
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2