6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 375389
• 分子式: C23H25ClFN3O2
• 平均质量: 429.9149032
• 单一同位素质量: 429.16193296
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1ccc(cc1Cl)F)NCCc1ccccn1
• InChI: InChI=1S/C23H25ClFN3O2/c24-20-14-17(25)5-4-16(20)13-21(29)28-11-7-23(8-12-28)15-19(23)22(30)27-10-6-18-3-1-2-9-26-18/h1-5,9,14,19H,6-8,10-13,15H2,(H,27,30)
• InChIKey: GKIVOKUMIYIVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-chloro-4-fluorophenyl)acetyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3926225
• LogD (pH = 7.4): 2.4360352
• Log P: 2.43662
• 摩尔折射率: 112.9576 cm^3
• 极化性: 43.648888 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6