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

• ChemBase编号: 606891
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H19N5O4/c1-21-7-2-9-15-10(22-17-9)8-18-11(19)13(16-12(18)20)3-5-14-6-4-13/h14H,2-8H2,1H3,(H,16,20)
• InChIKey: QVLUIWDDBWFMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.824978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5466757
• LogD (pH = 7.4): -3.7509515
• Log P: -1.6736048
• 摩尔折射率: 76.4719 cm^3
• 极化性: 28.980986 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.11
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5