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

• ChemBase编号: 401775
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCc1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-6-2-3-7-17(16)10-11-20(26)25-14-12-22(13-15-25)21(27)23-18-8-4-5-9-19(18)24-22/h2-9,24H,10-15H2,1H3,(H,23,27)
• InChIKey: VCXNBVCJUBKDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(2-methylphenyl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[3-(2-methylphenyl)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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6591978
• LogD (pH = 7.4): 2.6592393
• Log P: 2.6592407
• 摩尔折射率: 108.6819 cm^3
• 极化性: 40.347515 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3