methyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}hexanoate

• ChemBase编号: 344926
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)OC)CCCC)CC2
• Canonical SMILES: CCCCC(C(=O)OC)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H27N3O3/c1-3-4-9-16(17(23)25-2)22-12-10-19(11-13-22)18(24)20-14-7-5-6-8-15(14)21-19/h5-8,16,21H,3-4,9-13H2,1-2H3,(H,20,24)
• InChIKey: ANUQNAACTBQFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6131452
• LogD (pH = 7.4): 2.058824
• Log P: 2.244318
• 摩尔折射率: 99.1202 cm^3
• 极化性: 37.444637 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6