1-(6-methoxyhexanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 535878
• 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(=O)CCCCCOC)CC2
• Canonical SMILES: COCCCCCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H27N3O3/c1-25-14-6-2-3-9-17(23)22-12-10-19(11-13-22)18(24)20-15-7-4-5-8-16(15)21-19/h4-5,7-8,21H,2-3,6,9-14H2,1H3,(H,20,24)
• InChIKey: UFVHETIBNMJLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxyhexanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methoxyhexanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-methoxyhexanoyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1075697
• LogD (pH = 7.4): 1.1075991
• Log P: 1.1076007
• 摩尔折射率: 99.4276 cm^3
• 极化性: 37.059765 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6