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

• ChemBase编号: 742565
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)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(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-26-20-16-8-9-17(20)13-24(12-16)14-18-19(15-6-3-2-4-7-15)23-21-22-10-5-11-25(18)21/h2-7,10-11,16-17,20H,8-9,12-14H2,1H3/t16-,17+,20+
• InChIKey: KHEUNBRNFQUMNE-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-({2-phenylimidazo[1,2-a]pyrimidin-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-phenylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1929301
• LogD (pH = 7.4): 1.5536873
• Log P: 2.1578758
• 摩尔折射率: 103.4801 cm^3
• 极化性: 40.7205 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.76
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4