2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 506699
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCCc4ccccc4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(C1)CCCN(C2=O)CCCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17-20(18(2)29-24-17)21(27)26-15-12-23(16-26)11-7-14-25(22(23)28)13-6-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3
• InChIKey: NAVNRKXIHAZKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3763173
• LogD (pH = 7.4): 2.376327
• Log P: 2.3763273
• 摩尔折射率: 112.6945 cm^3
• 极化性: 42.289787 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.83
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5