8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 661326
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(CC(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)nonc1C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C22H28N4O3/c1-17-19(24-29-23-17)14-20(27)25-12-9-22(10-13-25)15-21(28)26(16-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: CSYVIBWZMJFKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2551466
• LogD (pH = 7.4): 1.2551471
• Log P: 1.2551471
• 摩尔折射率: 110.101 cm^3
• 极化性: 41.720165 Å^3
• 极化表面积: 79.54 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: 2.02
• LOG S: -3.82
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6