(3aS,6aS)-2-cyclohexyl-5-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 746563
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(nc(c1)O)C)C(=O)O
• Canonical SMILES: Oc1cc(CN2C[C@@H]3[C@](C2)(CN(C3)C2CCCCC2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-13-20-15(7-17(24)21-13)10-22-8-14-9-23(16-5-3-2-4-6-16)12-19(14,11-22)18(25)26/h7,14,16H,2-6,8-12H2,1H3,(H,25,26)(H,20,21,24)/t14-,19-/m0/s1
• InChIKey: SPDYNCHZEVVMRA-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3291402
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3710034
• LogD (pH = 7.4): -0.9078117
• Log P: -0.90072256
• 摩尔折射率: 98.3454 cm^3
• 极化性: 38.0915 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -4.48
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4