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

• ChemBase编号: 720996
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC3(CCN(CC3)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H29N3O2/c1-16-4-5-19-17(14-16)18(15-20(26)23-19)21(27)25-10-3-6-22(9-13-25)7-11-24(2)12-8-22/h4-5,14-15H,3,6-13H2,1-2H3,(H,23,26)
• InChIKey: BDRGAEMFAUUPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1H-quinolin-2-one
• 别名: 6-methyl-4-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0931817
• LogD (pH = 7.4): -0.1870603
• Log P: 2.367165
• 摩尔折射率: 110.2268 cm^3
• 极化性: 41.284462 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: 2.41
• LOG S: -3.94
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1