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

• ChemBase编号: 767105
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nonc1C)CN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-19(23-27-22-17)15-24-13-10-21(11-14-24)9-7-20(26)25(16-21)12-8-18-5-3-2-4-6-18/h2-6H,7-16H2,1H3
• InChIKey: NYSZVLUDSKNPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-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): -0.16507858
• LogD (pH = 7.4): 1.3689011
• Log P: 1.6140076
• 摩尔折射率: 105.5703 cm^3
• 极化性: 40.17367 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: 2.13
• LOG S: -3.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5