5-({2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 754669
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1)C(=O)N
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c20-17(26)18-21-15(27-22-18)12-23-8-6-19(7-9-23)10-16(25)24(13-19)11-14-4-2-1-3-5-14/h1-5H,6-13H2,(H2,20,26)
• InChIKey: SDSADAWBDRZVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3266361
• LogD (pH = 7.4): 0.59841555
• Log P: 0.641637
• 摩尔折射率: 100.4568 cm^3
• 极化性: 37.61892 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5