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

• ChemBase编号: 704021
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)7-11-16-10(18-22-11)8-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h9,15H,3-8H2,1-2H3,(H,17,21)
• InChIKey: FJJQVMQBUZBNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-isobutyl-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: 11.037644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1307864
• LogD (pH = 7.4): -2.3352385
• Log P: -0.18553832
• 摩尔折射率: 79.0956 cm^3
• 极化性: 30.054058 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.98
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4