3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 603660
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nc(on1)c1occc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H23N5O5/c1-26-10-3-9-23-17(25)22(16(24)18(23)5-7-19-8-6-18)12-14-20-15(28-21-14)13-4-2-11-27-13/h2,4,11,19H,3,5-10,12H2,1H3
• InChIKey: STUDMIGRXRRCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.419409
• LogD (pH = 7.4): -2.6235094
• Log P: -0.080476046
• 摩尔折射率: 109.1765 cm^3
• 极化性: 38.005444 Å^3
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.51
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 7