2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 456655
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-23-12-8-21(9-13-23)7-4-11-24(14-10-21)20(26)18-15-19(25)16-5-2-3-6-17(16)22-18/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,25)
• InChIKey: RVXVICKEBVPLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1H-quinolin-4-one
• 别名: 2-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.282263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0795895
• LogD (pH = 7.4): 0.018410238
• Log P: 0.8686832
• 摩尔折射率: 106.2312 cm^3
• 极化性: 39.445236 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: 3.19
• LOG S: -4.5
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1