1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 725635
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H27N3O3/c1-27-15-17-13-16(7-8-20(17)28-2)14-25-11-9-22(10-12-25)21(26)23-18-5-3-4-6-19(18)24-22/h3-8,13,24H,9-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: ZSDIXHSFRGVLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44987383
• LogD (pH = 7.4): 1.3203974
• Log P: 2.082595
• 摩尔折射率: 112.6895 cm^3
• 极化性: 42.101807 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5