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

• ChemBase编号: 435107
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)COc1c(cc(cc1)Cl)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)COc1ccc(cc1C)Cl)NCc1cccc(n1)C
• InChI: InChI=1S/C24H28ClN3O3/c1-16-12-18(25)6-7-21(16)31-15-22(29)28-10-8-24(9-11-28)13-20(24)23(30)26-14-19-5-3-4-17(2)27-19/h3-7,12,20H,8-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: UGGWDTNDLAQPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2978568
• LogD (pH = 7.4): 2.3830554
• Log P: 2.3842607
• 摩尔折射率: 118.9147 cm^3
• 极化性: 46.322327 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: 2.46
• LOG S: -5.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6