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

• ChemBase编号: 776404
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C18H27N5O2/c1-13-7-17-19-15(8-18(24)23(17)20-13)11-21-9-14-3-4-16(12-21)22(10-14)5-6-25-2/h7-8,14,16,19H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: COURCZRCWOBZPC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6726265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8952537
• LogD (pH = 7.4): -1.3936985
• Log P: 0.31616536
• 摩尔折射率: 99.423 cm^3
• 极化性: 37.1962 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.9
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5