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

• ChemBase编号: 326497
• 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(CCc4ccccc4)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-19-20(23-17-27-19)21(26)25-14-11-22(16-25)10-6-12-24(15-22)13-9-18-7-4-3-5-8-18/h3-5,7-8,17H,2,6,9-16H2,1H3
• InChIKey: CQJXHBLRINWDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5-ethyl-1,3-oxazol-4-yl)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): -0.37392774
• LogD (pH = 7.4): 1.1605206
• Log P: 2.8819802
• 摩尔折射率: 107.0901 cm^3
• 极化性: 40.756306 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: 2.58
• LOG S: -3.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4