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

• ChemBase编号: 530590
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC3(CN(CCc4ccccc4)CCC3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-19(26-16-22-17)20(25)24-13-10-21(15-24)9-5-11-23(14-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,16H,5,8-15H2,1H3
• InChIKey: AYTDOTJZGYHOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(4-methyl-1,3-oxazol-5-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): -1.4269248
• LogD (pH = 7.4): 0.111886404
• Log P: 1.8254175
• 摩尔折射率: 102.2574 cm^3
• 极化性: 38.915134 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: 2.05
• LOG S: -3.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4