(2S)-2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenylethan-1-one

• ChemBase编号: 451564
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)[C@H](c2ccccc2)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C22H21N3O3/c1-28-18-9-7-15(8-10-18)11-20-23-12-17-13-25(14-19(17)24-20)22(27)21(26)16-5-3-2-4-6-16/h2-10,12,21,26H,11,13-14H2,1H3/t21-/m0/s1
• InChIKey: XAXJJILNJPMCPU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenylethanone
• 别名: (1S)-2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.448042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4246
• LogD (pH = 7.4): 2.4246116
• Log P: 2.4246156
• 摩尔折射率: 105.4382 cm^3
• 极化性: 40.458202 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5