1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 851600
• 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(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O2S/c1-2-5-14-15(26-22-21-14)16(24)23-10-8-18(9-11-23)17(25)19-12-6-3-4-7-13(12)20-18/h3-4,6-7,20H,2,5,8-11H2,1H3,(H,19,25)
• InChIKey: IYOCLHDCOSRCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7187369
• LogD (pH = 7.4): 1.7187357
• Log P: 1.7187371
• 摩尔折射率: 102.8898 cm^3
• 极化性: 37.14303 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3