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

• ChemBase编号: 343403
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-15-3-2-4-18(28-15)14-27-20(30)19-13-22(19)9-11-29(12-10-22)21(31)16-5-7-17(8-6-16)23(24,25)26/h2-8,19H,9-14H2,1H3,(H,27,30)
• InChIKey: KKNGPXVODQZKTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.39551
• LogD (pH = 7.4): 2.4807086
• Log P: 2.4819138
• 摩尔折射率: 109.7508 cm^3
• 极化性: 41.00889 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -6.61
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4