6-methyl-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 454855
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CC3(CN(CC3)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H25N3O2/c1-14-4-5-17-15(10-14)16(11-18(24)21-17)19(25)23-8-3-6-20(13-23)7-9-22(2)12-20/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: FUHMQXIVKDNKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-1H-quinolin-2-one
• 别名: 6-methyl-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4343188
• LogD (pH = 7.4): 0.13619561
• Log P: 1.7898427
• 摩尔折射率: 100.7168 cm^3
• 极化性: 37.6003 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: 1.75
• LOG S: -3.17
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1