1-ethyl-8-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 456604
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1nc(no1)c1ccccc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-2-23-17(25)20-16(24)18(23)8-10-22(11-9-18)12-14-19-15(21-26-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,20,24,25)
• InChIKey: GEPUBSOVCLJRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(3-phenyl-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: 10.455223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4242214
• LogD (pH = 7.4): 1.1510061
• Log P: 1.4320912
• 摩尔折射率: 106.1491 cm^3
• 极化性: 36.646065 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4