ethyl 4-[6-(3-phenoxypropanoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 628106
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H35N3O5/c1-2-32-24(31)28-13-8-19(9-14-28)26-23(30)21-18-25(21)11-15-27(16-12-25)22(29)10-17-33-20-6-4-3-5-7-20/h3-7,19,21H,2,8-18H2,1H3,(H,26,30)
• InChIKey: JNAIEUWUKUSCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(3-phenoxypropanoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(3-phenoxypropanoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(3-phenoxypropanoyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.480704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0139629
• LogD (pH = 7.4): 1.013964
• Log P: 1.013964
• 摩尔折射率: 123.3376 cm^3
• 极化性: 48.163067 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.49
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6