ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 317584
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-3-27-20(26)19-15-28-21(23-19)25-11-9-22(10-12-25)13-18(14-24(2)16-22)17-7-5-4-6-8-17/h4-8,15,18H,3,9-14,16H2,1-2H3
• InChIKey: NKNYEYQGQYDSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-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): 0.41277137
• LogD (pH = 7.4): 1.7246139
• Log P: 3.5887866
• 摩尔折射率: 109.1744 cm^3
• 极化性: 41.7229 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: 3.07
• LOG S: -3.61
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5