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

• ChemBase编号: 829462
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c1-10-5-12(16(17,18)19)23-13(22-10)3-4-21-14(25)15-8-20-6-11(15)7-24(2)9-15/h5,11,20H,3-4,6-9H2,1-2H3,(H,21,25)/t11-,15-/m1/s1
• InChIKey: GCLJYFDVYUDCDS-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.284416
• LogD (pH = 7.4): -3.1801374
• Log P: 0.48159894
• 摩尔折射率: 86.7621 cm^3
• 极化性: 32.67464 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4