5'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase编号: 768574
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CN1C2(c3c(nc[nH]3)CC1)CCCCC2)c1occc1
• Canonical SMILES: C1CCC2(CC1)N(CCc1c2[nH]cn1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-2-7-18(8-3-1)16-13(19-12-20-16)6-9-23(18)11-15-21-17(22-25-15)14-5-4-10-24-14/h4-5,10,12H,1-3,6-9,11H2,(H,19,20)
• InChIKey: PMOBFYJFRCVKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC传统名: 5'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• 别名: 5'-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

理论计算性质

JChem

• Acid pKa: 13.581992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74390936
• LogD (pH = 7.4): 2.2152064
• Log P: 2.3277545
• 摩尔折射率: 103.4263 cm^3
• 极化性: 35.585243 Å^3
• 极化表面积: 83.98 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: 1
• Log P: 2.46
• LOG S: -2.76
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3