(3aR,5S,6S,7aS)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 444803
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C15H21N5O3/c1-8-16-15-17-11(4-14(23)20(15)18-8)7-19-5-9-2-12(21)13(22)3-10(9)6-19/h4,9-10,12-13,21-23H,2-3,5-7H2,1H3/t9-,10+,12-,13-/m0/s1
• InChIKey: WKKVKZAOMHTUNL-LFSVMHDDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 7.60578
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8159728
• LogD (pH = 7.4): -0.52554256
• Log P: -0.6032185
• 摩尔折射率: 94.399 cm^3
• 极化性: 31.84541 Å^3
• 极化表面积: 107.01 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: 7
• 质子供体: 3
• Log P: -1.64
• LOG S: 0.5
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 2