6-chloro-2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}quinoline

• ChemBase编号: 709857
• 分子式: C18H21ClN2O
• 平均质量: 316.82514
• 单一同位素质量: 316.13424098
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C18H21ClN2O/c1-22-18-13-2-3-14(18)10-21(9-13)11-16-6-4-12-8-15(19)5-7-17(12)20-16/h4-8,13-14,18H,2-3,9-11H2,1H3/t13-,14+,18+
• InChIKey: AJPREOYUOUIFLW-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}quinoline
• IUPAC传统名: 6-chloro-2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}quinoline
• 别名: 6-chloro-2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77594274
• LogD (pH = 7.4): 2.53652
• Log P: 3.213921
• 摩尔折射率: 88.3107 cm^3
• 极化性: 36.146698 Å^3
• 极化表面积: 25.36 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: 2.87
• LOG S: -2.95
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3