2-ethyl-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 435959
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1c1ccccc1)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-23-14-19(12-17(23)24)8-10-22(11-9-19)13-16-20-18(25-21-16)15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
• InChIKey: TVNHHCUMYCJBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89431286
• LogD (pH = 7.4): 2.0612264
• Log P: 2.144862
• 摩尔折射率: 107.1388 cm^3
• 极化性: 37.248894 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4