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

• ChemBase编号: 419739
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-8-19-21-16(9-20(26)25(19)22-14)12-23-10-15-2-3-18(23)13-24(11-15)17-4-6-27-7-5-17/h8-9,15,17-18,21H,2-7,10-13H2,1H3/t15-,18-/m1/s1
• InChIKey: SOUZBAWVPZRFQH-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.660473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.021174
• LogD (pH = 7.4): -0.9129589
• Log P: 0.3730699
• 摩尔折射率: 106.855 cm^3
• 极化性: 40.149296 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.89
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3