(3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid

• ChemBase编号: 628611
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)[C@H](CC(=O)O)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H](CC(=O)O)N
• InChI: InChI=1S/C18H20N4O4/c1-26-13-4-2-11(3-5-13)6-16-20-8-12-9-22(10-15(12)21-16)18(25)14(19)7-17(23)24/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,23,24)/t14-/m0/s1
• InChIKey: ZBEVDBPTXWMXBY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid
• IUPAC传统名: (3S)-3-amino-4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-oxobutanoic acid
• 别名: (3S)-3-amino-4-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 2.8943968
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1951377
• LogD (pH = 7.4): -2.223068
• Log P: -2.1953661
• 摩尔折射率: 93.2671 cm^3
• 极化性: 36.022808 Å^3
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 6