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

• ChemBase编号: 597833
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C18H24N4O/c1-12-4-7-16-19-13(2)17(22(16)8-12)18(23)21-10-14-5-6-15(21)11-20(3)9-14/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: VAXJFYIMKBVIOM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2,6-dimethyl-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[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): -1.7455994
• LogD (pH = 7.4): 0.09825021
• Log P: 1.0395403
• 摩尔折射率: 92.1899 cm^3
• 极化性: 34.454758 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.09
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 1