(3aR,6aR)-2-cyclohexyl-5-(6-ethyl-5-fluoropyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 355178
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: [C@]12([C@@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H27FN4O2/c1-2-15-16(20)17(22-12-21-15)24-9-13-8-23(14-6-4-3-5-7-14)10-19(13,11-24)18(25)26/h12-14H,2-11H2,1H3,(H,25,26)/t13-,19-/m1/s1
• InChIKey: WXSDEJJXLMBHLC-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1748335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0142935
• LogD (pH = 7.4): 0.051594213
• Log P: 0.051850785
• 摩尔折射率: 97.583 cm^3
• 极化性: 36.79354 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4