N,N-dimethyl-3-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 542159
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nc(no1)CN1C(=O)CC2(C1)CCCCC2)C(=O)N(C)C
• Canonical SMILES: O=C1CC2(CN1Cc1noc(n1)C(=O)N(C)C)CCCCC2
• InChI: InChI=1S/C15H22N4O3/c1-18(2)14(21)13-16-11(17-22-13)9-19-10-15(8-12(19)20)6-4-3-5-7-15/h3-10H2,1-2H3
• InChIKey: SVBJHRNYXHNNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(3-oxo-2-azaspiro[4.5]dec-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.938699
• LogD (pH = 7.4): 0.9386992
• Log P: 0.9386992
• 摩尔折射率: 81.1135 cm^3
• 极化性: 30.233896 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.09
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3