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

• ChemBase编号: 121350
• 分子式: C20H22IN3O2
• 平均质量: 463.31205
• 单一同位素质量: 463.07567496
• SMILES: c1(C2N3CC4(C(=O)C(C3)(CN2C4)C)C)c(nc2c(c1)cc(cc2)OC)I
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)I)C1N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C20H22IN3O2/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/h4-7,17H,8-11H2,1-3H3
• InChIKey: JIHUDUVLXOSOLB-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-one
• 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-one
• 别名: (1S,2R,5R)-2-(2-iodo-6-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one

登记号

• PubChem SID: 162215703
• PubChem CID: 71308119

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8551414
• LogD (pH = 7.4): 3.8769715
• Log P: 3.8772569
• 摩尔折射率: 108.4657 cm^3
• 极化性: 43.880383 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true