(3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 785360
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-22-8-12-7-20-9-15(12,10-22)14(23)21-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,12,20H,6-10H2,1H3,(H,21,23)/t12-,15-/m1/s1
• InChIKey: RFWHOOQIFDFRIL-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[2-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.882374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.5320315
• LogD (pH = 7.4): -2.5037763
• Log P: 1.0830437
• 摩尔折射率: 81.6682 cm^3
• 极化性: 30.757046 Å^3
• 极化表面积: 44.37 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: 2.57
• LOG S: -3.78
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3