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

• ChemBase编号: 413827
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(noc1C(C)C)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)c1noc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16(2)19-22-20(23-26-19)25-11-9-21(10-12-25)13-18(14-24(3)15-21)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3
• InChIKey: QCHPEAGZCDNMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7656288
• LogD (pH = 7.4): 2.0823143
• Log P: 4.139909
• 摩尔折射率: 106.794 cm^3
• 极化性: 40.01479 Å^3
• 极化表面积: 45.4 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: 3.04
• LOG S: -3.37
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3