2-methyl-4-phenyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 662516
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c(onc1c1ccccc1)N1CCC2(CN(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC2(CCN(CC2)c2onc(n2)c2ccccc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-27-17-24(16-20(22(27)29)18-8-4-2-5-9-18)12-14-28(15-13-24)23-25-21(26-30-23)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3
• InChIKey: KROKRKJQMZOXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.70098
• LogD (pH = 7.4): 4.7009816
• Log P: 4.7009816
• 摩尔折射率: 127.8187 cm^3
• 极化性: 44.605927 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3