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

• ChemBase编号: 695055
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1(OCCC1)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-17(7-4-12-24-17)16(23)21-10-8-18(9-11-21)15(22)19-13-5-2-3-6-14(13)20-18/h2-3,5-6,20H,4,7-12H2,1H3,(H,19,22)
• InChIKey: WRTXVYIJWCCNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methyloxolane-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyltetrahydro-2-furanyl)carbonyl]-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): 0.7432782
• LogD (pH = 7.4): 0.74330753
• Log P: 0.743309
• 摩尔折射率: 92.7708 cm^3
• 极化性: 34.501553 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: 0.93
• LOG S: -2.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1