ethyl 2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 713241
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(N2CCC3(N(CC(C3)c3ccccc3)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-26-19(25)18-15-27-20(22-18)24-11-9-21(10-12-24)13-17(14-23(21)2)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3
• InChIKey: CPAPGFYRWJRFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.073393
• LogD (pH = 7.4): 1.2208401
• Log P: 3.1087153
• 摩尔折射率: 104.5195 cm^3
• 极化性: 39.883507 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.12
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5