1-[(1S,5R)-6-(3-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 394168
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C15H22N4O2/c1-3-12-6-14(17-16-12)15(21)19-8-11-4-5-13(19)9-18(7-11)10(2)20/h6,11,13H,3-5,7-9H2,1-2H3,(H,16,17)/t11-,13+/m0/s1
• InChIKey: OJYRYDDOUALTLE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-ethyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.779645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.028720804
• LogD (pH = 7.4): -0.030336026
• Log P: -0.028570559
• 摩尔折射率: 79.8558 cm^3
• 极化性: 29.94493 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2