2-methyl-8-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 769319
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(C(=O)N3CC4(CN(CC4)C)CC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C19H23N3O2/c1-13-10-16(23)14-4-3-5-15(17(14)20-13)18(24)22-9-7-19(12-22)6-8-21(2)11-19/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: CSAMWAIKHHJLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-8-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1H-quinolin-4-one
• 别名: 2-methyl-8-[(7-methyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.711127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1322156
• LogD (pH = 7.4): 0.640891
• Log P: 1.5532087
• 摩尔折射率: 97.8902 cm^3
• 极化性: 35.545166 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: 3.06
• LOG S: -4.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1