6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 465360
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]3[C@@H](C1)C[C@@H]([C@@H](C3)O)O)cnn2C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N5O3/c1-19-14-10(4-16-19)15(23)18-13(17-14)7-20-5-8-2-11(21)12(22)3-9(8)6-20/h4,8-9,11-12,21-22H,2-3,5-7H2,1H3,(H,17,18,23)/t8-,9+,11+,12-
• InChIKey: VECQREYJEGYWFM-CDJYRKNRSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.988338
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7325814
• LogD (pH = 7.4): -1.7820913
• Log P: -1.7183776
• 摩尔折射率: 95.8906 cm^3
• 极化性: 31.53945 Å^3
• 极化表面积: 102.98 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: 6
• 质子供体: 3
• Log P: -2.2
• LOG S: -0.96
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 2