2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 121351
• 分子式: C20H24IN3O2
• 平均质量: 465.32793
• 单一同位素质量: 465.09132502
• SMILES: c1(C2N3CC4(C(C(C3)(CN2C4)C)O)C)c(nc2c(c1)cc(cc2)OC)I
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)I)C1N2CC3(CN1CC(C2)(C3O)C)C
• InChI: InChI=1S/C20H24IN3O2/c1-19-8-23-10-20(2,18(19)25)11-24(9-19)17(23)14-7-12-6-13(26-3)4-5-15(12)22-16(14)21/h4-7,17-18,25H,8-11H2,1-3H3
• InChIKey: GLVSWAACXCHTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: 2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• 别名: (1R,2S,3S,5R,6S,7S)-2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-ol

登记号

• PubChem SID: 162215704
• PubChem CID: 71308120

理论计算性质

• Acid pKa: 14.169678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9374323
• LogD (pH = 7.4): 2.957441
• Log P: 2.9577024
• 摩尔折射率: 109.0822 cm^3
• 极化性: 44.420765 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true