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

• ChemBase编号: 121344
• 分子式: C19H20IN3O
• 平均质量: 433.28607
• 单一同位素质量: 433.06511028
• SMILES: c1(C2N3CC4(C(=O)C(C3)(CN2C4)C)C)c(nc2c(c1)cccc2)I
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1cc2ccccc2nc1I
• InChI: InChI=1S/C19H20IN3O/c1-18-8-22-10-19(2,17(18)24)11-23(9-18)16(22)13-7-12-5-3-4-6-14(12)21-15(13)20/h3-7,16H,8-11H2,1-2H3
• InChIKey: FFFIHNBSMIKRNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215697
• PubChem CID: 71308114

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0088115
• LogD (pH = 7.4): 4.0345893
• Log P: 4.0349283
• 摩尔折射率: 102.0025 cm^3
• 极化性: 41.337517 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true