methyl 5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 483783
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)CN1[C@H]3C[C@H](C1)CC3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H24N4O3/c1-24-17(23)15-8-14-10-19(5-2-6-21(14)18-15)16(22)11-20-9-12-3-4-13(20)7-12/h8,12-13H,2-7,9-11H2,1H3/t12-,13-/m1/s1
• InChIKey: GSPSIIQVGZHMET-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1866949
• LogD (pH = 7.4): -0.42499727
• Log P: 0.26023182
• 摩尔折射率: 100.1837 cm^3
• 极化性: 34.258747 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4