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

• ChemBase编号: 427504
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(noc1CC)CN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-2-20-23-19(24-28-20)16-25-14-11-22(12-15-25)10-8-21(27)26(17-22)13-9-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
• InChIKey: RJVGENSADZGPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-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): 2.1041918
• LogD (pH = 7.4): 2.9830532
• Log P: 3.021088
• 摩尔折射率: 110.3248 cm^3
• 极化性: 42.009655 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6