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

• ChemBase编号: 409641
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n12c(nc(c1)CN1[C@H]3CN(c4ncccn4)C[C@@H](C1)CC3)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H24N6/c1-15-3-6-19-23-17(13-25(19)9-15)12-24-10-16-4-5-18(24)14-26(11-16)20-21-7-2-8-22-20/h2-3,6-9,13,16,18H,4-5,10-12,14H2,1H3/t16-,18-/m1/s1
• InChIKey: RHUQJYUEIYNCHL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-methyl-2-{[(1R*,5R*)-3-(2-pyrimidinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45053077
• LogD (pH = 7.4): 2.1175823
• Log P: 2.359441
• 摩尔折射率: 103.9784 cm^3
• 极化性: 38.79173 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.16
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3