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

• ChemBase编号: 226973
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H21N3O2/c1-18-8-21-10-19(2,17(18)24)11-22(9-18)16(21)13-7-12-5-3-4-6-14(12)20-15(13)23/h3-7,16H,8-11H2,1-2H3,(H,20,23)
• InChIKey: CRUIZHFQCHXNST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282883
• PubChem CID: 71754116

理论计算性质

• Acid pKa: 13.375988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.975956
• LogD (pH = 7.4): 2.4120834
• Log P: 2.421767
• 摩尔折射率: 93.5477 cm^3
• 极化性: 35.50488 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