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

• ChemBase编号: 612362
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CN1CCC2(N(C(=O)C(C2)c2ccccc2)C)CC1)C(=O)N
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1onc(n1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-23-18(26)14(13-5-3-2-4-6-13)11-19(23)7-9-24(10-8-19)12-15-21-17(16(20)25)22-27-15/h2-6,14H,7-12H2,1H3,(H2,20,25)
• InChIKey: BAHTTWVOSLNEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(1-methyl-2-oxo-3-phenyl-1,8-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): -0.48622203
• LogD (pH = 7.4): 0.36053413
• Log P: 0.39531693
• 摩尔折射率: 100.4598 cm^3
• 极化性: 37.619385 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: 0.67
• LOG S: -2.47
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4