N-methyl-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 531935
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: c1(nc(on1)CN1CC2(OC(=O)N(C2)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H19N5O4/c1-14-11(19)10-15-9(22-16-10)6-18-5-3-4-13(8-18)7-17(2)12(20)21-13/h3-8H2,1-2H3,(H,14,19)
• InChIKey: HKEGYJCCLZWMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9849294
• LogD (pH = 7.4): -0.42262766
• Log P: -0.4076881
• 摩尔折射率: 77.2255 cm^3
• 极化性: 28.866987 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: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.51
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3