8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551425
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnc(o1)C)CN1CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)Cc1nnc(o1)C
• InChI: InChI=1S/C21H28N4O2/c1-17-22-23-19(27-17)14-24-12-5-10-21(15-24)11-8-20(26)25(16-21)13-9-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: VHOZFFCQZAAZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-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): -0.4265884
• LogD (pH = 7.4): 0.980632
• Log P: 1.1458986
• 摩尔折射率: 105.6697 cm^3
• 极化性: 40.16983 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: 2.54
• LOG S: -4.06
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5