1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 447130
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C1CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N5O2/c24-17-18(21-14-4-2-1-3-13(14)19-17)7-9-23(10-8-18)11-15-20-16(25-22-15)12-5-6-12/h1-4,12,21H,5-11H2,(H,19,24)
• InChIKey: FPGGYFHKGCSZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20352273
• LogD (pH = 7.4): 1.3355874
• Log P: 1.5830783
• 摩尔折射率: 96.6259 cm^3
• 极化性: 35.072277 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3