(3aS,6aS)-2-cyclohexyl-5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 736161
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
• Canonical SMILES: O=c1cc(CN2C[C@@H]3[C@](C2)(CN(C3)C2CCCCC2)C(=O)O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H26N4O4/c23-15-6-13(19-17(26)20-15)9-21-7-12-8-22(14-4-2-1-3-5-14)11-18(12,10-21)16(24)25/h6,12,14H,1-5,7-11H2,(H,24,25)(H2,19,20,23,26)/t12-,18-/m0/s1
• InChIKey: DVOKFXSDUOTVTR-SGTLLEGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6375868
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8124385
• LogD (pH = 7.4): -2.7344923
• Log P: -2.692513
• 摩尔折射率: 95.7427 cm^3
• 极化性: 36.777542 Å^3
• 极化表面积: 101.98 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: 6
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4