(1R,5S)-8-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 473357
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2c(nc(n1)COC)n(nc2)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: COCc1nc(N2[C@@H]3CNC[C@H]2CC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N6O/c1-19-13-11(7-16-19)14(18-12(17-13)8-21-2)20-9-3-4-10(20)6-15-5-9/h7,9-10,15H,3-6,8H2,1-2H3/t9-,10+
• InChIKey: LCWBZFDZOLIUCY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 极化性: 30.59252 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.221688
• LogD (pH = 7.4): -0.6459511
• Log P: 0.86173725
• 摩尔折射率: 91.3627 cm^3

Provided by Chembridge

• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -0.65