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

• ChemBase编号: 851792
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H19N5O2/c1-11-18-14(20-23-11)10-21-13-5-3-2-4-12(13)19-16(15(21)22)6-8-17-9-7-16/h2-5,17,19H,6-10H2,1H3
• InChIKey: HVQCJMWLNJROPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.016317
• LogD (pH = 7.4): -2.0232916
• Log P: 0.30060565
• 摩尔折射率: 87.0479 cm^3
• 极化性: 32.121433 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 2