2-{9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 372880
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2onc(n2)C)CCC1=O
• InChI: InChI=1S/C15H23N5O3/c1-11-17-13(23-18-11)9-19-6-4-15(5-7-19)3-2-14(22)20(10-15)8-12(16)21/h2-10H2,1H3,(H2,16,21)
• InChIKey: DRHLAMSAFUJZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.845491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5329802
• LogD (pH = 7.4): -1.0828807
• Log P: -0.8957559
• 摩尔折射率: 84.2371 cm^3
• 极化性: 31.880144 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.05
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4