(3aR,5R,6S,7aS)-2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 682448
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[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)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-18-9-14-11-24(12-15(14)10-19(18)26)21-16-7-4-8-17(16)22-20(23-21)13-5-2-1-3-6-13/h1-3,5-6,14-15,18-19,25-26H,4,7-12H2/t14-,15+,18+,19-
• InChIKey: CFODXRCDLJXRIN-DJDHSFSDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8245227
• LogD (pH = 7.4): 3.2099702
• Log P: 3.218004
• 摩尔折射率: 112.2479 cm^3
• 极化性: 39.099495 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.61
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2