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

• ChemBase编号: 387161
• 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(C(=O)CN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CN1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-16(13-21-9-3-4-10-21)22-11-7-18(8-12-22)17(24)19-14-5-1-2-6-15(14)20-18/h1-2,5-6,20H,3-4,7-13H2,(H,19,24)
• InChIKey: ADYHMHZOTFTHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(pyrrolidin-1-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1-pyrrolidinylacetyl)-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): -2.3584864
• LogD (pH = 7.4): -0.5889272
• Log P: 0.1642069
• 摩尔折射率: 95.2878 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.78
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2