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

• ChemBase编号: 369414
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H]3CN(C(=O)C)C[C@@H](C1)CC3)cnn2C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6O2/c1-10(23)21-6-11-3-4-12(8-21)22(7-11)9-14-18-15-13(16(24)19-14)5-17-20(15)2/h5,11-12H,3-4,6-9H2,1-2H3,(H,18,19,24)/t11-,12+/m0/s1
• InChIKey: NPKJPDCCKDTKJH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.981335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5420954
• LogD (pH = 7.4): -1.1918665
• Log P: -1.1738099
• 摩尔折射率: 101.1183 cm^3
• 极化性: 33.320717 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.83
• LOG S: -2.21
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2