1-[(4-hydroxy-3-methoxyphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 598758
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N3O3/c1-26-18-12-14(6-7-17(18)24)13-23-10-8-20(9-11-23)19(25)21-15-4-2-3-5-16(15)22-20/h2-7,12,22,24H,8-11,13H2,1H3,(H,21,25)
• InChIKey: FRLSLIONZDOEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-hydroxy-3-methoxybenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.933655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5099831
• LogD (pH = 7.4): 1.2456862
• Log P: 1.8178989
• 摩尔折射率: 103.1033 cm^3
• 极化性: 38.339565 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.23
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3