8-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 827357
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C20H25N3O2/c1-14-4-3-5-15-17(14)21-12-16(18(15)24)19(25)23-10-7-20(8-11-23)6-9-22(2)13-20/h3-5,12H,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: TXEYHHAKMVHKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1H-quinolin-4-one
• 别名: 8-methyl-3-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.9577017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95771426
• LogD (pH = 7.4): 0.65788907
• Log P: 1.0241829
• 摩尔折射率: 100.6854 cm^3
• 极化性: 37.52607 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.06
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1