1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 415880
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H25N3O3/c1-16(2)15-29-20-10-6-3-7-17(20)21(27)26-13-11-23(12-14-26)22(28)24-18-8-4-5-9-19(18)25-23/h3-10,25H,1,11-15H2,2H3,(H,24,28)
• InChIKey: WGMYWEVZGILIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5380251
• LogD (pH = 7.4): 2.5380237
• Log P: 2.5380251
• 摩尔折射率: 114.8962 cm^3
• 极化性: 42.485878 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4