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

• ChemBase编号: 667589
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: [C@]12([C@@H](CN(c3c(c(ncn3)CC)F)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H23FN4O3/c1-2-13-14(19)15(21-10-20-13)22-6-12-7-23(16(24)11-4-3-5-11)9-18(12,8-22)17(25)26/h10-12H,2-9H2,1H3,(H,25,26)/t12-,18-/m0/s1
• InChIKey: SIEJHJOOUFWFCV-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(6-ethyl-5-fluoropyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(6-ethyl-5-fluoropyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-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: 3.8399093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15426192
• LogD (pH = 7.4): -1.7459716
• Log P: 0.49665028
• 摩尔折射率: 92.8402 cm^3
• 极化性: 34.727932 Å^3
• 极化表面积: 86.63 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: 1.55
• LOG S: -3.17
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4