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

• ChemBase编号: 472722
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1CCSC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CSCC1
• InChI: InChI=1S/C16H21N3OS/c20-15-16(18-14-4-2-1-3-13(14)17-15)6-8-19(9-7-16)12-5-10-21-11-12/h1-4,12,18H,5-11H2,(H,17,20)
• InChIKey: VTUIIKAEMPKTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8679615
• LogD (pH = 7.4): -0.22877243
• Log P: 1.2768097
• 摩尔折射率: 89.7883 cm^3
• 极化性: 33.481285 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.1
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1