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

• ChemBase编号: 749466
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCOCCO
• Canonical SMILES: OCCOCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H23N3O3/c20-10-12-22-11-9-19-7-5-16(6-8-19)15(21)17-13-3-1-2-4-14(13)18-16/h1-4,18,20H,5-12H2,(H,17,21)
• InChIKey: BMQAFQOTPMZRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2-hydroxyethoxy)ethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(2-hydroxyethoxy)ethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.970685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.050499
• LogD (pH = 7.4): -1.3191671
• Log P: -0.09706091
• 摩尔折射率: 87.3824 cm^3
• 极化性: 32.475025 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.02
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5