1-[(2,4,5-trimethoxyphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 820905
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C22H27N3O4/c1-27-18-13-20(29-3)19(28-2)12-15(18)14-25-10-8-22(9-11-25)21(26)23-16-6-4-5-7-17(16)24-22/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
• InChIKey: MPSAKRWLMWJPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4,5-trimethoxyphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2,4,5-trimethoxyphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2,4,5-trimethoxybenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12083588
• LogD (pH = 7.4): 1.525136
• Log P: 1.8914759
• 摩尔折射率: 114.0488 cm^3
• 极化性: 42.77489 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.08
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5