2-(8-hydroxyquinolin-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 226928
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(C(=O)C3(CN(C(N(C1)C3)c1c3c(nccc3)c(cc1)O)C2)CCC)CCC
• Canonical SMILES: CCCC12CN3CC(C2=O)(CN(C1)C3c1ccc(c2c1cccn2)O)CCC
• InChI: InChI=1S/C23H29N3O2/c1-3-9-22-12-25-14-23(10-4-2,21(22)28)15-26(13-22)20(25)17-7-8-18(27)19-16(17)6-5-11-24-19/h5-8,11,20,27H,3-4,9-10,12-15H2,1-2H3
• InChIKey: ITDXCUSKPAMAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-hydroxyquinolin-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 2-(8-hydroxyquinolin-5-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164282838
• PubChem CID: 71754073

理论计算性质

• Acid pKa: 8.802515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4458096
• LogD (pH = 7.4): 4.4716644
• Log P: 4.5481057
• 摩尔折射率: 109.3168 cm^3
• 极化性: 44.290768 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds