N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 652966
• 分子式: C21H23F3N4O3
• 平均质量: 436.4275296
• 单一同位素质量: 436.17222528
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F)N(Cc1nonc1C)C
• InChI: InChI=1S/C21H23F3N4O3/c1-13-17(26-31-25-13)12-27(2)19(30)16-11-20(16)7-9-28(10-8-20)18(29)14-3-5-15(6-4-14)21(22,23)24/h3-6,16H,7-12H2,1-2H3
• InChIKey: IZLCUAGXXUTFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.512107
• LogD (pH = 7.4): 1.5121076
• Log P: 1.5121076
• 摩尔折射率: 107.175 cm^3
• 极化性: 39.052658 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4