1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 762926
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c(nns1)C(C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)16-15(25-22-21-16)11-23-9-7-18(8-10-23)17(24)19-13-5-3-4-6-14(13)20-18/h3-6,12,20H,7-11H2,1-2H3,(H,19,24)
• InChIKey: BKFCPZFEEJGPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5242593
• LogD (pH = 7.4): 2.1375277
• Log P: 2.4605591
• 摩尔折射率: 102.5342 cm^3
• 极化性: 37.60272 Å^3
• 极化表面积: 70.15 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: 2.65
• LOG S: -4.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3