2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 379084
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-4-20-21(18(3)28-24-20)22(27)26-12-10-23(16-26)9-6-11-25(15-23)14-19-8-5-7-17(2)13-19/h5,7-8,13H,4,6,9-12,14-16H2,1-3H3
• InChIKey: CIMZFJNNFXJNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29027632
• LogD (pH = 7.4): 1.916184
• Log P: 3.4529278
• 摩尔折射率: 113.1753 cm^3
• 极化性: 42.51449 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3