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

• ChemBase编号: 319684
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3c(F)cccc3)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1F)N(Cc1nonc1C)C
• InChI: InChI=1S/C26H27FN4O3/c1-17-23(29-34-28-17)16-30(2)25(33)21-15-26(21)11-13-31(14-12-26)24(32)19-9-7-18(8-10-19)20-5-3-4-6-22(20)27/h3-10,21H,11-16H2,1-2H3
• InChIKey: VRMJCXBBCMAXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-fluorophenyl)benzoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(2-fluorophenyl)benzoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2'-fluoro-4-biphenylyl)carbonyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): 2.4241858
• LogD (pH = 7.4): 2.4241865
• Log P: 2.4241865
• 摩尔折射率: 126.5539 cm^3
• 极化性: 48.41083 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: 2.04
• LOG S: -5.12
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5