ethyl 4-[6-(2,3-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 440739
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1c(c(ccc1)C)C)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C25H35N3O4/c1-4-32-24(31)28-12-8-19(9-13-28)26-22(29)21-16-25(21)10-14-27(15-11-25)23(30)20-7-5-6-17(2)18(20)3/h5-7,19,21H,4,8-16H2,1-3H3,(H,26,29)
• InChIKey: NCIJTGYNABXYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2,3-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(2,3-dimethylbenzoyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(2,3-dimethylbenzoyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.31836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1410637
• LogD (pH = 7.4): 2.141065
• Log P: 2.141065
• 摩尔折射率: 123.429 cm^3
• 极化性: 47.099773 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3