7-methyl-2-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 426279
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(CC(=O)N2CC3(C(=O)N(CCC3)C)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-21-11-4-9-20(19(21)26)10-12-22(14-20)18(25)13-23-16-6-3-2-5-15(16)7-8-17(23)24/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: VUASSFVJDLSMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 1-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.274248
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45098656
• LogD (pH = 7.4): 0.45098677
• Log P: 0.4509868
• 摩尔折射率: 97.6149 cm^3
• 极化性: 37.552273 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2