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

• ChemBase编号: 526299
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nnc(o1)CC)CN1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-2-19-23-24-20(28-19)16-25-13-10-22(11-14-25)15-21(27)26(17-22)12-6-9-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3
• InChIKey: ABRUONUCQDJFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-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): 0.18229939
• LogD (pH = 7.4): 1.5453333
• Log P: 1.690527
• 摩尔折射率: 110.4506 cm^3
• 极化性: 42.00973 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7