2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 227050
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)C1N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C21H25N3O2/c1-12-5-13(2)16-14(6-12)7-15(17(25)22-16)18-23-8-20(3)9-24(18)11-21(4,10-23)19(20)26/h5-7,18H,8-11H2,1-4H3,(H,22,25)
• InChIKey: HVKGMCIIIIUWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 2-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164282960
• PubChem CID: 71754189

理论计算性质

• Acid pKa: 13.823912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9728675
• LogD (pH = 7.4): 3.4378633
• Log P: 3.4486098
• 摩尔折射率: 103.6301 cm^3
• 极化性: 39.0341 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 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