(3aR,6aS)-N-[4-(difluoromethoxy)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 739250
• 分子式: C15H15F2N3O4
• 平均质量: 339.2941064
• 单一同位素质量: 339.10306242
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1ccc(OC(F)F)cc1)C2
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)F
• InChI: InChI=1S/C15H15F2N3O4/c1-19-12(21)10-6-20(7-11(10)13(19)22)15(23)18-8-2-4-9(5-3-8)24-14(16)17/h2-5,10-11,14H,6-7H2,1H3,(H,18,23)/t10-,11+
• InChIKey: GEJUSRMAESYYJJ-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[4-(difluoromethoxy)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[4-(difluoromethoxy)phenyl]-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[4-(difluoromethoxy)phenyl]-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.837882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88563865
• LogD (pH = 7.4): 0.8856385
• Log P: 0.88563865
• 摩尔折射率: 79.2171 cm^3
• 极化性: 29.461842 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3