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

• ChemBase编号: 427083
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)6-7-24-17-5-4-15(20(24)27)10-23(12-17)11-16-9-19(26)25-18(21-16)8-14(3)22-25/h6,8-9,15,17,21H,4-5,7,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: AWIGBSMYBZMUOI-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2033428
• LogD (pH = 7.4): 0.5550142
• Log P: 1.2197618
• 摩尔折射率: 107.1709 cm^3
• 极化性: 39.6279 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4