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

• ChemBase编号: 404081
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-16(13-21-9-11-25-12-10-21)22-7-5-18(6-8-22)17(24)19-14-3-1-2-4-15(14)20-18/h1-4,20H,5-13H2,(H,19,24)
• InChIKey: QLYZGSQTTLYAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9054734
• LogD (pH = 7.4): -0.46976736
• Log P: -0.46009102
• 摩尔折射率: 96.8213 cm^3
• 极化性: 36.03082 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.26
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2