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

• ChemBase编号: 571640
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-4-7-19(12-16)13-24-10-5-8-22(14-24)9-11-25(15-22)21(26)20-17(2)23-27-18(20)3/h4,6-7,12H,5,8-11,13-15H2,1-3H3
• InChIKey: WWFNILITLIIVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-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): -0.41070455
• LogD (pH = 7.4): 1.2148615
• Log P: 2.752392
• 摩尔折射率: 108.5484 cm^3
• 极化性: 40.673492 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3