2-benzyl-8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 545163
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(no1)CCOC)CC2)Cc1ccccc1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-27-12-7-18-22-19(28-23-18)15-24-10-8-21(9-11-24)13-20(26)25(16-21)14-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: MAMALZFBKCIXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1783196
• LogD (pH = 7.4): 1.5074595
• Log P: 1.6387897
• 摩尔折射率: 107.4947 cm^3
• 极化性: 40.87304 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7