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

• ChemBase编号: 354277
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C23H26N4O/c1-17-6-5-9-22-24-21(16-26(17)22)23(28)27-14-19-10-11-20(27)15-25(13-19)12-18-7-3-2-4-8-18/h2-9,16,19-20H,10-15H2,1H3/t19-,20+/m0/s1
• InChIKey: XFSVGTDKNLGCNU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5-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): 0.03683612
• LogD (pH = 7.4): 1.8093419
• Log P: 2.7846324
• 摩尔折射率: 112.07 cm^3
• 极化性: 42.289383 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