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

• ChemBase编号: 776666
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)CC2(C1)CCCCC2)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C19H30N4O3/c1-14(2)18-20-15(21-26-18)7-10-22(3)17(25)12-23-13-19(11-16(23)24)8-5-4-6-9-19/h14H,4-13H2,1-3H3
• InChIKey: FFBGPQWRHCIUSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.507872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0833197
• LogD (pH = 7.4): 2.08332
• Log P: 2.08332
• 摩尔折射率: 98.8062 cm^3
• 极化性: 37.672153 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6