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

• ChemBase编号: 561352
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(CCC)C)CC2)C
• Canonical SMILES: CCCC(C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-7-14(2)17(23)22-12-10-19(11-13-22)18(24)21(3)16-9-6-5-8-15(16)20-19/h5-6,8-9,14,20H,4,7,10-13H2,1-3H3
• InChIKey: KTBOWTMJGXLUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8636357
• LogD (pH = 7.4): 1.863636
• Log P: 1.8636365
• 摩尔折射率: 95.8371 cm^3
• 极化性: 36.35524 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3