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

• ChemBase编号: 344939
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nonc1C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C18H28N4O2/c1-14-16(20-24-19-14)12-21-10-8-18(9-11-21)7-6-17(23)22(13-18)15-4-2-3-5-15/h15H,2-13H2,1H3
• InChIKey: WWCVQDOOUJGSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): -0.8235115
• LogD (pH = 7.4): 0.7104687
• Log P: 0.9555751
• 摩尔折射率: 92.6159 cm^3
• 极化性: 35.39449 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.85
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3