(1R,5R)-6-benzyl-3-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 859844
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1C[C@@H]3CC[C@H](C1)N(C3)Cc1ccccc1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-17-22(27-12-6-5-9-21(27)24-17)23(28)26-15-19-10-11-20(16-26)25(14-19)13-18-7-3-2-4-8-18/h2-9,12,19-20H,10-11,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: TZWVITQGMWMVAW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-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): -0.5738047
• LogD (pH = 7.4): 1.2310997
• Log P: 2.250592
• 摩尔折射率: 111.7613 cm^3
• 极化性: 42.289482 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: 2.91
• LOG S: -4.42
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3