(5R)-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 356375
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c23-15-7-6-13(19-15)18(25)22-9-8-12-14(10-22)20-16(21-17(12)24)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,19,23)(H,20,21,24)/t13-/m1/s1
• InChIKey: VDIBXWVQVJNJDU-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one
• 别名: 7-{[(2R)-5-oxopyrrolidin-2-yl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.002825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3085362
• LogD (pH = 7.4): -0.31788546
• Log P: -0.30841228
• 摩尔折射率: 91.4506 cm^3
• 极化性: 34.378258 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.46
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2