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

• ChemBase编号: 531936
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H17N5O4/c1-20-7-8-14-9(21-16-8)6-17-10(18)12(15-11(17)19)2-4-13-5-3-12/h13H,2-7H2,1H3,(H,15,19)
• InChIKey: PRMXUBDKERUOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[3-(methoxymethyl)-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: 10.851861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7374606
• LogD (pH = 7.4): -3.9417577
• Log P: -1.8556577
• 摩尔折射率: 71.7725 cm^3
• 极化性: 27.234978 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.86
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4