(1R,5R)-3-benzoyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 720571
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc4n(c3)cc(cc4)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-7-10-22-24-20(15-26(22)11-17)14-25-12-18-8-9-21(25)16-27(13-18)23(28)19-5-3-2-4-6-19/h2-7,10-11,15,18,21H,8-9,12-14,16H2,1H3/t18-,21-/m1/s1
• InChIKey: WVUXYQIZRZVQQO-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1777601
• LogD (pH = 7.4): 2.5982594
• Log P: 2.7941139
• 摩尔折射率: 111.8113 cm^3
• 极化性: 42.277786 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3