6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 400407
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4CCN(CC4)c4ccccc4)C3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-21-25(26(30-36-21)22-8-4-2-5-9-22)28(35)32-14-12-29(13-15-32)20-24(29)27(34)33-18-16-31(17-19-33)23-10-6-3-7-11-23/h2-11,24H,12-20H2,1H3
• InChIKey: WUQLMIJRUZYBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4398723
• LogD (pH = 7.4): 3.4434748
• Log P: 3.443521
• 摩尔折射率: 140.0533 cm^3
• 极化性: 53.72321 Å^3
• 极化表面积: 69.89 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: 1.77
• LOG S: -5.48
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4