5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 718262
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(on1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C(=O)N
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1onc(n1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-24-12-16(15-5-3-2-4-6-15)11-20(14-24)7-9-25(10-8-20)13-17-22-19(18(21)26)23-27-17/h2-6,16H,7-14H2,1H3,(H2,21,26)
• InChIKey: NZFQGFDUDWXVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7542632
• LogD (pH = 7.4): -0.52002966
• Log P: 1.7550296
• 摩尔折射率: 105.3863 cm^3
• 极化性: 39.65978 Å^3
• 极化表面积: 88.49 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: 1.95
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4