1-(1,4-dithiepan-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 729700
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CSCCSC1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CSCCSC1
• InChI: InChI=1S/C17H23N3OS2/c21-16-17(19-15-4-2-1-3-14(15)18-16)5-7-20(8-6-17)13-11-22-9-10-23-12-13/h1-4,13,19H,5-12H2,(H,18,21)
• InChIKey: LJMRRMJYXPPWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1,4-dithiepan-6-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5462419
• LogD (pH = 7.4): 0.096406914
• Log P: 1.5936261
• 摩尔折射率: 102.406 cm^3
• 极化性: 38.38569 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: 2.35
• LOG S: -3.75
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1