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

• ChemBase编号: 857284
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C1OCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H23N5O3/c25-18-19(22-14-5-2-1-4-13(14)20-18)7-9-24(10-8-19)12-16-21-17(27-23-16)15-6-3-11-26-15/h1-2,4-5,15,22H,3,6-12H2,(H,20,25)
• InChIKey: MKHDRFKEGVEDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)-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-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[5-(tetrahydro-2-furanyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5827059
• LogD (pH = 7.4): 0.94760406
• Log P: 1.1880965
• 摩尔折射率: 102.9664 cm^3
• 极化性: 37.701683 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3