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

• ChemBase编号: 861287
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(n2c(nc1C)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H24N4/c1-13-16(21-8-4-3-5-17(21)18-13)12-20-10-14-6-7-15(20)11-19(2)9-14/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AOPMAXVDSLZFRK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-methyl-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}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): -3.0489943
• LogD (pH = 7.4): -1.0265261
• Log P: 1.1695232
• 摩尔折射率: 86.8196 cm^3
• 极化性: 33.231697 Å^3
• 极化表面积: 23.78 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: 1.68
• LOG S: -1.7
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 2