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

• ChemBase编号: 600697
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: [C@@]12(C(=O)NCc3nc(C(F)(F)F)cc(n3)C)[C@H](CNC2)CNC1
• Canonical SMILES: Cc1nc(CNC(=O)[C@]23CNC[C@@H]3CNC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O/c1-8-2-10(14(15,16)17)22-11(21-8)5-20-12(23)13-6-18-3-9(13)4-19-7-13/h2,9,18-19H,3-7H2,1H3,(H,20,23)/t9-,13-
• InChIKey: MVPVWJFUHJGSEX-GMZHKTEUSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.603817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.351833
• LogD (pH = 7.4): -4.4179797
• Log P: -0.59593123
• 摩尔折射率: 76.768 cm^3
• 极化性: 29.050371 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 0.51
• LOG S: -2.03
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3