1-[2-(diethylamino)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 553519
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN(CC)CC)CC2
• Canonical SMILES: CCN(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)CC
• InChI: InChI=1S/C18H26N4O2/c1-3-21(4-2)13-16(23)22-11-9-18(10-12-22)17(24)19-14-7-5-6-8-15(14)20-18/h5-8,20H,3-4,9-13H2,1-2H3,(H,19,24)
• InChIKey: HEIVYIRXJNOMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(diethylamino)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(N,N-diethylglycyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.039194
• LogD (pH = 7.4): -0.27058285
• Log P: 0.47202533
• 摩尔折射率: 97.244 cm^3
• 极化性: 36.04391 Å^3
• 极化表面积: 64.68 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: 1.76
• LOG S: -3.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4