1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 557718
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[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)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H24N4O3/c1-8-12(9(2)19-16(17)18-8)5-15(23)20-6-10-3-13(21)14(22)4-11(10)7-20/h10-11,13-14,21-22H,3-7H2,1-2H3,(H2,17,18,19)/t10-,11+,13-,14-/m0/s1
• InChIKey: MNYSNBRVHOTQAD-XCCSTKFXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethanone
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.896835
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6311312
• LogD (pH = 7.4): -1.4626218
• Log P: -1.4599739
• 摩尔折射率: 86.3899 cm^3
• 极化性: 32.668327 Å^3
• 极化表面积: 112.57 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: 5
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.0
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 2