1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 322940
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12=NCCn1c(CC(=O)N1CCC3(C(=O)Nc4c(N3)cccc4)CC1)cs2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H21N5O2S/c25-16(11-13-12-27-18-20-7-10-24(13)18)23-8-5-19(6-9-23)17(26)21-14-3-1-2-4-15(14)22-19/h1-4,12,22H,5-11H2,(H,21,26)
• InChIKey: LFFFBCQHIFDQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-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): -0.59196204
• LogD (pH = 7.4): 0.022638243
• Log P: 0.040482238
• 摩尔折射率: 108.7396 cm^3
• 极化性: 39.636307 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.71
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2