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

• ChemBase编号: 481066
• 分子式: C23H29ClFN3O4
• 平均质量: 465.9454632
• 单一同位素质量: 465.18306232
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1c(c(Cl)ccc1)F)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C23H29ClFN3O4/c1-2-32-22(31)28-10-6-15(7-11-28)26-20(29)17-14-23(17)8-12-27(13-9-23)21(30)16-4-3-5-18(24)19(16)25/h3-5,15,17H,2,6-14H2,1H3,(H,26,29)
• InChIKey: UFVRNCWQVBBUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8609676
• LogD (pH = 7.4): 1.8609687
• Log P: 1.8609688
• 摩尔折射率: 118.3678 cm^3
• 极化性: 45.25313 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: 1.5
• LOG S: -6.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3