3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 329383
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-19-5-4-8-6-20(7-10(8)19)13(22)9-2-3-11(14(15,16)17)18-12(9)21/h2-3,8,10H,4-7H2,1H3,(H,18,21)/t8-,10+/m0/s1
• InChIKey: VRSMLTGFOSNNKG-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-6-(trifluoromethyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 9.659051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41615605
• LogD (pH = 7.4): 1.3557395
• Log P: 2.0791118
• 摩尔折射率: 73.9395 cm^3
• 极化性: 27.09779 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2