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

• ChemBase编号: 340619
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C3CC3)CC(C2)c2ccccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H30N4O/c1-2-20-23-21(24-27-20)25-12-10-22(11-13-25)14-18(17-6-4-3-5-7-17)15-26(16-22)19-8-9-19/h3-7,18-19H,2,8-16H2,1H3
• InChIKey: SBTOFLAXCLPACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-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): 0.6823768
• LogD (pH = 7.4): 1.9824977
• Log P: 4.0624866
• 摩尔折射率: 109.4307 cm^3
• 极化性: 41.12764 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4