6-[2-(4-chlorophenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 457653
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)COc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)COc1ccc(cc1)Cl)NCc1cccc(n1)C
• InChI: InChI=1S/C23H26ClN3O3/c1-16-3-2-4-18(26-16)14-25-22(29)20-13-23(20)9-11-27(12-10-23)21(28)15-30-19-7-5-17(24)6-8-19/h2-8,20H,9-15H2,1H3,(H,25,29)
• InChIKey: AXSYVIOZTBOHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-chlorophenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(4-chlorophenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-chlorophenoxy)acetyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7844354
• LogD (pH = 7.4): 1.869634
• Log P: 1.8708392
• 摩尔折射率: 113.8735 cm^3
• 极化性: 44.560146 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6