N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 740659
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C1(=O)N(CC(=O)N(Cc2nc(no2)CC(C)C)C)CC2(O1)CCNCC2
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CN1CC2(OC1=O)CCNCC2)C)C
• InChI: InChI=1S/C17H27N5O4/c1-12(2)8-13-19-14(26-20-13)9-21(3)15(23)10-22-11-17(25-16(22)24)4-6-18-7-5-17/h12,18H,4-11H2,1-3H3
• InChIKey: KDZBMUMVIIPUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.3364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1471603
• LogD (pH = 7.4): -2.1083267
• Log P: 0.1628035
• 摩尔折射率: 94.6167 cm^3
• 极化性: 36.27266 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6