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

• ChemBase编号: 366755
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N3O3/c1-19(2)13-14(7-12-26-19)17(24)23-10-8-20(9-11-23)18(25)21-15-5-3-4-6-16(15)22-20/h3-6,14,22H,7-13H2,1-2H3,(H,21,25)
• InChIKey: ZVLOFPISJUNQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.867604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9850411
• LogD (pH = 7.4): 0.985067
• Log P: 0.98506844
• 摩尔折射率: 102.1255 cm^3
• 极化性: 38.17474 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1