N,N-dimethyl-2-[1-(3-methylpentanoyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetamide

• ChemBase编号: 471284
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)CC(CC)C)CC2)CC(=O)N(C)C
• Canonical SMILES: CCC(CC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-5-16(2)14-19(27)25-12-10-22(11-13-25)21(29)26(15-20(28)24(3)4)18-9-7-6-8-17(18)23-22/h6-9,16,23H,5,10-15H2,1-4H3
• InChIKey: OFWQIQIIGAMOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[1-(3-methylpentanoyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[1-(3-methylpentanoyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetamide
• 别名: N,N-dimethyl-2-[1-(3-methylpentanoyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.35802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72606164
• LogD (pH = 7.4): 0.72606164
• Log P: 0.7260621
• 摩尔折射率: 113.5114 cm^3
• 极化性: 43.10092 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.06
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5