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

• ChemBase编号: 444815
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: C1(=O)N(CC(=O)N(Cc2nc(on2)C)CC)CC2(O1)CCNCC2
• Canonical SMILES: CCN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O4/c1-3-19(8-12-17-11(2)24-18-12)13(21)9-20-10-15(23-14(20)22)4-6-16-7-5-15/h16H,3-10H2,1-2H3
• InChIKey: GJWWTQUSHMTEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.310322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.174516
• LogD (pH = 7.4): -3.1356823
• Log P: -0.8645523
• 摩尔折射率: 85.5888 cm^3
• 极化性: 32.62334 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.0
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5