3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(difluoromethyl)-1H-pyrazole

• ChemBase编号: 829324
• 分子式: C12H16F2N4O
• 平均质量: 270.2784464
• 单一同位素质量: 270.12921759
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C12H16F2N4O/c1-16-4-2-8-6-17(7-10(8)16)11(19)9-3-5-18(15-9)12(13)14/h3,5,8,10,12H,2,4,6-7H2,1H3/t8-,10+/m0/s1
• InChIKey: BQLZDVFIEXXKSY-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]-1-(difluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(difluoromethyl)pyrazole
• 别名: (3aS,6aS)-5-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6897432
• LogD (pH = 7.4): 0.08391059
• Log P: 0.98434395
• 摩尔折射率: 76.7406 cm^3
• 极化性: 24.373583 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: -1.3
• LOG S: -1.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2