1-[(1S,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 320772
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O2/c1-13(24)22-10-14-6-7-15(12-22)23(11-14)19(25)17-5-3-2-4-16(17)18-20-8-9-21-18/h2-5,8-9,14-15H,6-7,10-12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: NOOMBUVBHLKJFN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25609088
• LogD (pH = 7.4): 0.8027046
• Log P: 0.8216385
• 摩尔折射率: 105.1289 cm^3
• 极化性: 36.56992 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: -0.35
• LOG S: -2.68
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2