8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335205
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ccccc3)CCC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C22H27N3O3/c1-17-20(23-16-28-17)21(27)25-12-5-10-22(15-25)11-8-19(26)24(14-22)13-9-18-6-3-2-4-7-18/h2-4,6-7,16H,5,8-15H2,1H3
• InChIKey: CCYLVFXRTLIIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8521262
• LogD (pH = 7.4): 1.8521264
• Log P: 1.8521264
• 摩尔折射率: 106.7926 cm^3
• 极化性: 40.53101 Å^3
• 极化表面积: 66.65 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: 1.32
• LOG S: -3.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4