1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 790845
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H]3CN(C[C@@H](C1)CC3)C1CCOCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1C[C@H]3CC[C@@H]1CN(C3)C1CCOCC1)[nH]c2=O
• InChI: InChI=1S/C19H28N6O2/c1-23-18-16(8-20-23)19(26)22-17(21-18)12-25-10-13-2-3-15(25)11-24(9-13)14-4-6-27-7-5-14/h8,13-15H,2-7,9-12H2,1H3,(H,21,22,26)/t13-,15+/m0/s1
• InChIKey: VMOMMEVXLLQUOL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 1-methyl-6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.15623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4562964
• LogD (pH = 7.4): -1.7278275
• Log P: -0.86052567
• 摩尔折射率: 115.3226 cm^3
• 极化性: 39.09196 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 3