7-(2-hydroxyethyl)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 567952
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc(on2)CC(C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)10-15-18-14(19-24-15)11-20-7-5-17(12-20)4-3-6-21(8-9-22)16(17)23/h13,22H,3-12H2,1-2H3
• InChIKey: KASSGEBEDWYKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Log P: 1.0943946
• 摩尔折射率: 91.8499 cm^3
• 极化性: 34.924324 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41481933
• LogD (pH = 7.4): 0.9492432

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.54
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1