1-{2-[2-(butan-2-yl)phenoxy]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 706681
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)COc1c(C(CC)C)cccc1)CC2
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C24H29N3O3/c1-3-17(2)18-8-4-7-11-21(18)30-16-22(28)27-14-12-24(13-15-27)23(29)25-19-9-5-6-10-20(19)26-24/h4-11,17,26H,3,12-16H2,1-2H3,(H,25,29)
• InChIKey: OJYTVCJAYCXODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(butan-2-yl)phenoxy]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[2-(sec-butyl)phenoxy]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-sec-butylphenoxy)acetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0733514
• LogD (pH = 7.4): 3.0733907
• Log P: 3.0733924
• 摩尔折射率: 119.0717 cm^3
• 极化性: 44.707882 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5