3-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 795235
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O4S/c22-16(11-13-5-10-26(24,25)12-13)21-8-6-18(7-9-21)17(23)19-14-3-1-2-4-15(14)20-18/h1-4,13,20H,5-12H2,(H,19,23)
• InChIKey: DFUAHDOLGHMXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0112596
• LogD (pH = 7.4): -1.0112408
• Log P: -1.0112394
• 摩尔折射率: 100.3201 cm^3
• 极化性: 38.026867 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.04
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2