ethyl 4-[6-(4-phenylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 632589
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H35N3O4/c1-2-36-28(35)32-16-12-24(13-17-32)30-26(33)25-20-29(25)14-18-31(19-15-29)27(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,24-25H,2,12-20H2,1H3,(H,30,33)
• InChIKey: DMFDVKHKVPHINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(4-phenylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(4-phenylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(4-biphenylylcarbonyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.326604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7614462
• LogD (pH = 7.4): 2.7614474
• Log P: 2.7614477
• 摩尔折射率: 138.4828 cm^3
• 极化性: 54.490448 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -7.64
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4