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

• ChemBase编号: 496407
• 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)C(Cn1ncnc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O2/c1-13(10-24-12-19-11-20-24)16(25)23-8-6-18(7-9-23)17(26)21-14-4-2-3-5-15(14)22-18/h2-5,11-13,22H,6-10H2,1H3,(H,21,26)
• InChIKey: AHEYYGSASPVLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06254355
• LogD (pH = 7.4): 0.06282057
• Log P: 0.06282522
• 摩尔折射率: 111.1681 cm^3
• 极化性: 36.390972 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.29
• LOG S: -3.34
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3