2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 457457
• 分子式: C13H17F3N4
• 平均质量: 286.2960896
• 单一同位素质量: 286.14053122
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: FC(CCc1ccnc(n1)N1C[C@@H]2[C@H](C1)CNC2)(F)F
• InChI: InChI=1S/C13H17F3N4/c14-13(15,16)3-1-11-2-4-18-12(19-11)20-7-9-5-17-6-10(9)8-20/h2,4,9-10,17H,1,3,5-8H2/t9-,10+
• InChIKey: OKQWYLKVAGLKBK-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: (3aR*,6aS*)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.757316
• LogD (pH = 7.4): -1.6238829
• Log P: 1.4929765
• 摩尔折射率: 70.0144 cm^3
• 极化性: 25.559893 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 1.67
• LOG S: -1.71
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3