7-methyl-2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 688757
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15-12-18(25)16-6-3-4-7-17(16)24(15)13-19(26)23-11-9-21(14-23)8-5-10-22(2)20(21)27/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: CLCQVDPHMJPQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-methyl-1-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.977732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0582355
• LogD (pH = 7.4): 1.058237
• Log P: 1.058237
• 摩尔折射率: 105.3857 cm^3
• 极化性: 39.138527 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2