(1R,5S)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 473262
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: Cc1nc2n(c1CN1C[C@H]3CNC[C@@H]1CC3)cccc2
• InChI: InChI=1S/C16H22N4/c1-12-15(20-7-3-2-4-16(20)18-12)11-19-10-13-5-6-14(19)9-17-8-13/h2-4,7,13-14,17H,5-6,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: GKKJCBZTYNPOKB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-[(1R*,5S*)-3,6-diazabicyclo[3.2.2]non-6-ylmethyl]-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0453
• LogD (pH = 7.4): -2.0383513
• Log P: 0.7864753
• 摩尔折射率: 81.5249 cm^3
• 极化性: 31.386808 Å^3
• 极化表面积: 32.57 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: 1
• Log P: 1.7
• LOG S: -1.62
• 极化表面积: 32.57 Å^2
• 可自由旋转的化学键: 2