(1S,5R)-6-(2-methoxyethyl)-3-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698568
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)CCOC)cnn2C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6O3/c1-21-15-13(7-18-21)16(24)20-14(19-15)10-22-8-11-3-4-12(9-22)23(17(11)25)5-6-26-2/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,20,24)/t11-,12+/m0/s1
• InChIKey: QTUJVUBEDXWFNC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 6-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.984583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8800491
• LogD (pH = 7.4): -1.1463442
• Log P: -1.1072158
• 摩尔折射率: 107.5638 cm^3
• 极化性: 35.883385 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.25
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5