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

• ChemBase编号: 327728
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H24N4O2/c23-16-6-3-9-22(16)13-12-21-10-7-18(8-11-21)17(24)19-14-4-1-2-5-15(14)20-18/h1-2,4-5,20H,3,6-13H2,(H,19,24)
• InChIKey: OMARSKAFHDCYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4142056
• LogD (pH = 7.4): -0.6443569
• Log P: 0.11255843
• 摩尔折射率: 95.2322 cm^3
• 极化性: 35.319237 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.45
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3