N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 717258
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2CC3(OC(=O)N(C3)C)CCC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N5O4/c1-3-15-21-16(28-22-15)13-7-4-5-8-14(13)20-17(25)24-10-6-9-19(12-24)11-23(2)18(26)27-19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,25)
• InChIKey: MPBJGZNQEZADMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.986811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5254073
• LogD (pH = 7.4): 2.5253966
• Log P: 2.5254076
• 摩尔折射率: 113.4058 cm^3
• 极化性: 38.743107 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3