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

• ChemBase编号: 445026
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)c(cc2)OCC)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H20F3N3O2/c1-2-24-14-4-3-12(5-13(14)16(17,18)19)21-15(23)22-8-10-6-20-7-11(10)9-22/h3-5,10-11,20H,2,6-9H2,1H3,(H,21,23)/t10-,11+
• InChIKey: RTEKQGSRUGKJHL-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6488714
• LogD (pH = 7.4): -1.5371839
• Log P: 1.5915229
• 摩尔折射率: 84.8914 cm^3
• 极化性: 31.129251 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4