1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 616454
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N
• InChI: InChI=1S/C18H21N5O2S/c1-2-11-14(26-17(19)21-11)15(24)23-9-7-18(8-10-23)16(25)20-12-5-3-4-6-13(12)22-18/h3-6,22H,2,7-10H2,1H3,(H2,19,21)(H,20,25)
• InChIKey: YWWIDMHYISTCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1975336
• LogD (pH = 7.4): 1.1995208
• Log P: 1.1995476
• 摩尔折射率: 103.3729 cm^3
• 极化性: 37.27278 Å^3
• 极化表面积: 100.35 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: 3
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2