(5R)-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase编号: 759462
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)[C@@H]2NC(=O)CC2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C19H20N4O3/c1-26-14-4-2-12(3-5-14)8-17-20-9-13-10-23(11-16(13)21-17)19(25)15-6-7-18(24)22-15/h2-5,9,15H,6-8,10-11H2,1H3,(H,22,24)/t15-/m1/s1
• InChIKey: SFWZMBOKMKDQPI-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• 别名: (5R)-5-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.741449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65010947
• LogD (pH = 7.4): 0.64994663
• Log P: 0.6501276
• 摩尔折射率: 94.8222 cm^3
• 极化性: 36.284607 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.84
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4