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

• ChemBase编号: 226668
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)C3(CN(C(N(C2)C3)c2c3c(nccc3)c(cc2)O)C1)CCCC)C
• Canonical SMILES: CCCCC12CN3CC(C2=O)(CN(C1)C3c1ccc(c2c1cccn2)O)C
• InChI: InChI=1S/C22H27N3O2/c1-3-4-9-22-13-24-11-21(2,20(22)27)12-25(14-22)19(24)16-7-8-17(26)18-15(16)6-5-10-23-18/h5-8,10,19,26H,3-4,9,11-14H2,1-2H3
• InChIKey: WJLJLTNGJJVVRE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282578
• PubChem CID: 71753826

理论计算性质

• Acid pKa: 8.800987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2846365
• LogD (pH = 7.4): 4.057054
• Log P: 4.1035366
• 摩尔折射率: 104.7158 cm^3
• 极化性: 42.445488 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 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