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

• ChemBase编号: 420446
• 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(CCc4ccccc4)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-20-21(18(2)28-24-20)22(27)26-15-12-23(17-26)11-7-13-25(16-23)14-10-19-8-5-4-6-9-19/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: UWHWOJVKXJDYON-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-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-(2-phenylethyl)-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): -0.03042957
• LogD (pH = 7.4): 1.500685
• Log P: 3.2281675
• 摩尔折射率: 112.8891 cm^3
• 极化性: 42.517525 Å^3
• 极化表面积: 49.58 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: 3.27
• LOG S: -4.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4