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

• ChemBase编号: 637029
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1c(noc1C(C)C)CN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C23H32N4O2/c1-18(2)22-24-20(25-29-22)16-26-14-11-23(12-15-26)10-8-21(28)27(17-23)13-9-19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3
• InChIKey: BGUCMDZKMBSPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isopropyl-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): 2.6753669
• LogD (pH = 7.4): 3.5228963
• Log P: 3.5577493
• 摩尔折射率: 114.8993 cm^3
• 极化性: 43.850002 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: 3.29
• LOG S: -4.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6