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

• ChemBase编号: 818586
• 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(F)cccc1Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1ccccn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H25ClFN3O2/c24-19-5-3-6-20(25)17(19)14-21(29)28-12-8-23(9-13-28)15-18(23)22(30)27-11-7-16-4-1-2-10-26-16/h1-6,10,18H,7-9,11-15H2,(H,27,30)
• InChIKey: IASRSOVSRDDPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.11
• LOG S: -5.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• 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: 43.648796 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
• Acid pKa: 14.680302
• 质子受体: 3
• 质子供体: 1