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

• ChemBase编号: 447911
• 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(CCc2nc(on2)C(C)C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H27N5O4/c1-12(2)15-19-13(20-26-15)4-9-21(3)14(23)10-22-11-17(25-16(22)24)5-7-18-8-6-17/h12,18H,4-11H2,1-3H3
• InChIKey: JLIQNVHSYXLAKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.417004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1478884
• LogD (pH = 7.4): -2.1090548
• Log P: 0.16207539
• 摩尔折射率: 94.741 cm^3
• 极化性: 36.273693 Å^3
• 极化表面积: 100.8 Å^2