2-ethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 318457
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)CC)CC2)onc(c1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2onc(c2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-24-15-22(14-18(20(24)26)17-7-5-4-6-8-17)9-11-25(12-10-22)21(27)19-13-16(2)23-28-19/h4-8,13,18H,3,9-12,14-15H2,1-2H3
• InChIKey: USPPRVNHCSVGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-methyl-5-isoxazolyl)carbonyl]-4-phenyl-2,9-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): 1.6052952
• LogD (pH = 7.4): 1.6052965
• Log P: 1.6052965
• 摩尔折射率: 107.421 cm^3
• 极化性: 40.529865 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: 0.91
• LOG S: -2.76
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3