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

• ChemBase编号: 470504
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)C(C2)c2ccccc2)C2CC2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-19-23-21(24-28-19)25-12-10-22(11-13-25)14-18(16-6-4-3-5-7-16)20(27)26(15-22)17-8-9-17/h3-7,17-18H,2,8-15H2,1H3
• InChIKey: QAVHOMLRHRYOAS-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]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2885985
• LogD (pH = 7.4): 3.2886002
• Log P: 3.2886002
• 摩尔折射率: 109.1591 cm^3
• 极化性: 40.89479 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4