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

• ChemBase编号: 431689
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)14-15(26-22-21-14)16(24)23-9-7-18(8-10-23)17(25)19-12-5-3-4-6-13(12)20-18/h3-6,11,20H,7-10H2,1-2H3,(H,19,25)
• InChIKey: BRIYQULSZVZALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-isopropyl-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): 1.8171545
• LogD (pH = 7.4): 1.8171533
• Log P: 1.8171548
• 摩尔折射率: 102.8633 cm^3
• 极化性: 37.14299 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2