1-pentanoyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 387485
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCC)CC2
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H23N3O2/c1-2-3-8-15(21)20-11-9-17(10-12-20)16(22)18-13-6-4-5-7-14(13)19-17/h4-7,19H,2-3,8-12H2,1H3,(H,18,22)
• InChIKey: BTZIOTDFCXIYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-pentanoyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-pentanoyl-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-pentanoyl-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): 1.4565505
• LogD (pH = 7.4): 1.4565825
• Log P: 1.4565841
• 摩尔折射率: 88.1467 cm^3
• 极化性: 32.67624 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: 2.31
• LOG S: -3.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3