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

• ChemBase编号: 441731
• 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)c1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C23H29ClFN3O4/c1-2-32-22(31)28-9-5-16(6-10-28)26-20(29)17-14-23(17)7-11-27(12-8-23)21(30)15-3-4-19(25)18(24)13-15/h3-4,13,16-17H,2,5-12,14H2,1H3,(H,26,29)
• InChIKey: YTJGHFBTFFWXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8609675
• LogD (pH = 7.4): 1.8609688
• Log P: 1.8609688
• 摩尔折射率: 118.3678 cm^3
• 极化性: 45.251324 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: -6.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3