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

• ChemBase编号: 533377
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(n1)C1CCCO1)CCNCC2
• InChI: InChI=1S/C14H19N5O4/c20-12-14(3-5-15-6-4-14)17-13(21)19(12)8-10-16-11(23-18-10)9-2-1-7-22-9/h9,15H,1-8H2,(H,17,21)
• InChIKey: QKPIMJPRZVUALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1876903
• LogD (pH = 7.4): -3.3920515
• Log P: -1.2818912
• 摩尔折射率: 79.0588 cm^3
• 极化性: 30.16762 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.91
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3