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

• ChemBase编号: 121352
• 分子式: C20H24IN3O
• 平均质量: 449.32853
• 单一同位素质量: 449.0964104
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)C)C)c(nc2c(c1)cc(cc2)OC)I
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)I)C1N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C20H24IN3O/c1-19-8-20(2)11-23(9-19)18(24(10-19)12-20)15-7-13-6-14(25-3)4-5-16(13)22-17(15)21/h4-7,18H,8-12H2,1-3H3
• InChIKey: LSVXFGILRHNTFG-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]decane
• IUPAC传统名: 2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• 别名: (1S,2R,5R)-2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantane

登记号

• PubChem SID: 162215705
• PubChem CID: 71308121

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9801383
• LogD (pH = 7.4): 4.0319047
• Log P: 4.032606
• 摩尔折射率: 107.7207 cm^3
• 极化性: 43.765232 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true