1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 793695
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C19H18N4O2S/c24-17(15-11-16-14(20-15)5-10-26-16)23-8-6-19(7-9-23)18(25)21-12-3-1-2-4-13(12)22-19/h1-5,10-11,20,22H,6-9H2,(H,21,25)
• InChIKey: KZJYTDCFWQAEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.813101
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6263779
• LogD (pH = 7.4): 1.6249273
• Log P: 1.6263965
• 摩尔折射率: 102.8422 cm^3
• 极化性: 38.544914 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1