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

• ChemBase编号: 662309
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N6O2/c1-12-19-15(23-22-12)6-7-16(25)24-10-8-18(9-11-24)17(26)20-13-4-2-3-5-14(13)21-18/h2-5,21H,6-11H2,1H3,(H,20,26)(H,19,22,23)
• InChIKey: WOCJKNYCCVDVMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2951085
• LogD (pH = 7.4): 0.28817427
• Log P: 0.29594767
• 摩尔折射率: 100.552 cm^3
• 极化性: 36.31383 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.38
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3