8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 677368
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(CC(c4ccccc4)C)C3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)C
• InChI: InChI=1S/C23H29N3O4/c1-4-19-24-17(3)20(29-19)21(27)25-12-10-23(11-13-25)15-26(22(28)30-23)14-16(2)18-8-6-5-7-9-18/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: FZOHJHGFYWUXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0914433
• LogD (pH = 7.4): 2.091444
• Log P: 2.091444
• 摩尔折射率: 112.2815 cm^3
• 极化性: 43.005238 Å^3
• 极化表面积: 75.88 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: 1.79
• LOG S: -3.73
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5