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

• ChemBase编号: 855891
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-9-10-25-16-21(24-22(25)11-17)23(28)27-14-19-7-8-20(15-27)26(13-19)12-18-5-3-2-4-6-18/h2-6,9-11,16,19-20H,7-8,12-15H2,1H3/t19-,20-/m1/s1
• InChIKey: YXMYVDAHBJLCED-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-7-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): 0.36015528
• LogD (pH = 7.4): 2.133274
• Log P: 3.0984924
• 摩尔折射率: 111.9615 cm^3
• 极化性: 42.28954 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: 2.63
• LOG S: -4.18
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3