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

• ChemBase编号: 693262
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C13H19N5O3/c1-8(2)10-15-9(21-17-10)7-18-11(19)13(16-12(18)20)3-5-14-6-4-13/h8,14H,3-7H2,1-2H3,(H,16,20)
• InChIKey: ORZDDTBNVCYUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(3-isopropyl-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: 10.975235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3222847
• LogD (pH = 7.4): -2.5266924
• Log P: -0.39579523
• 摩尔折射率: 74.5205 cm^3
• 极化性: 28.229607 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.73
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3