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

• ChemBase编号: 514979
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(ocn1)c1ccccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-22-13-20(12-16(22)24)8-10-23(11-9-20)19(25)17-18(26-14-21-17)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: VBICUQKUNVESJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96298885
• LogD (pH = 7.4): 0.9629891
• Log P: 0.9629891
• 摩尔折射率: 97.5906 cm^3
• 极化性: 38.27424 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.34
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3