6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 547311
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H]3[C@@H](CC1)CNC3)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1CC[C@@H]3[C@H]1CNC3)[nH]c2=O
• InChI: InChI=1S/C13H18N6O/c1-18-12-9(5-15-18)13(20)17-11(16-12)7-19-3-2-8-4-14-6-10(8)19/h5,8,10,14H,2-4,6-7H2,1H3,(H,16,17,20)/t8-,10+/m0/s1
• InChIKey: UFGSZAVUAZOGEQ-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.973538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4513016
• LogD (pH = 7.4): -3.7489707
• Log P: -2.2762988
• 摩尔折射率: 86.9514 cm^3
• 极化性: 28.084324 Å^3
• 极化表面积: 74.55 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.38
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2