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

• ChemBase编号: 773644
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCOCCO
• Canonical SMILES: OCCOCCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H23N3O3/c20-10-12-22-11-9-19-14-4-2-1-3-13(14)18-16(15(19)21)5-7-17-8-6-16/h1-4,17-18,20H,5-12H2
• InChIKey: FIOAVEFPPDPXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[2-(2-hydroxyethoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[2-(2-hydroxyethoxy)ethyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[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: 13.392253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8185468
• LogD (pH = 7.4): -2.9268837
• Log P: -0.6160428
• 摩尔折射率: 85.2036 cm^3
• 极化性: 32.474026 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: 0.27
• LOG S: -2.97
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5