(1R,5S,8S)-8-methoxy-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.2.1]octane

• ChemBase编号: 499329
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H23N3O/c1-12-15(20-8-4-3-5-16(20)18-12)11-19-9-13-6-7-14(10-19)17(13)21-2/h3-5,8,13-14,17H,6-7,9-11H2,1-2H3/t13-,14+,17+
• InChIKey: DFAUDAYIPVYFQA-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.2.1]octane
• 别名: 3-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-2-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): -1.8177718
• LogD (pH = 7.4): 0.4610876
• Log P: 1.2084248
• 摩尔折射率: 84.4542 cm^3
• 极化性: 32.38429 Å^3
• 极化表面积: 29.77 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: 1.95
• LOG S: -1.94
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 3