(1S,5R)-3-benzoyl-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 525803
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-16-10-11-27-21(12-16)25-17(2)22(27)24(30)28-14-18-8-9-20(28)15-26(13-18)23(29)19-6-4-3-5-7-19/h3-7,10-12,18,20H,8-9,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: QOYRUSZNQFGUPQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,7-dimethylimidazo[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): 2.0502272
• LogD (pH = 7.4): 2.1196432
• Log P: 2.120609
• 摩尔折射率: 117.1316 cm^3
• 极化性: 43.51747 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 1.99
• LOG S: -3.83
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2