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

• ChemBase编号: 588946
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(no1)CC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(n2)CC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-3-19-23-20(28-24-19)15-25-12-10-22(11-13-25)14-18(17-8-6-5-7-9-17)21(27)26(4-2)16-22/h5-9,18H,3-4,10-16H2,1-2H3
• InChIKey: AAZNNBXOOGXPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-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): 1.4882028
• LogD (pH = 7.4): 2.898443
• Log P: 3.0645404
• 摩尔折射率: 110.3753 cm^3
• 极化性: 42.0077 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5