N-(dimethyl-1,2-oxazol-4-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 618211
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(NC(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1c(C)noc1C
• InChI: InChI=1S/C15H22N4O3/c1-10-12(11(2)22-17-10)16-14(21)19-8-6-15(9-19)5-4-7-18(3)13(15)20/h4-9H2,1-3H3,(H,16,21)
• InChIKey: KXPYSWBMNQPNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.713361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02786797
• LogD (pH = 7.4): -0.028051965
• Log P: -0.027851285
• 摩尔折射率: 83.1872 cm^3
• 极化性: 30.428453 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.54
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 1