4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 455496
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1C[C@@H]2[C@H](C1)CNC2)C(C)(C)C
• InChI: InChI=1S/C16H24N6/c1-16(2,3)15-19-13-12(7-18-21(13)4)14(20-15)22-8-10-5-17-6-11(10)9-22/h7,10-11,17H,5-6,8-9H2,1-4H3/t10-,11+
• InChIKey: RELJVQOQCMITTL-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: 6-tert-butyl-4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1981208
• LogD (pH = 7.4): -1.0397075
• Log P: 2.168602
• 摩尔折射率: 99.2897 cm^3
• 极化性: 33.494328 Å^3
• 极化表面积: 58.87 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: 0.06
• LOG S: -1.74
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2