(3aR,6aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 489327
• 分子式: C14H15F4N3O
• 平均质量: 317.2820128
• 单一同位素质量: 317.115125
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)cc(c2)F)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Fc1cc(NC(=O)N2C[C@@H]3[C@H](C2)CNC3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F4N3O/c15-11-1-10(14(16,17)18)2-12(3-11)20-13(22)21-6-8-4-19-5-9(8)7-21/h1-3,8-9,19H,4-7H2,(H,20,22)/t8-,9+
• InChIKey: MMQXUCSWNXDDEX-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[3-fluoro-5-(trifluoromethyl)phenyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.686858
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7053045
• LogD (pH = 7.4): -1.593518
• Log P: 1.3970213
• 摩尔折射率: 73.896 cm^3
• 极化性: 26.591606 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.29
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2