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

• ChemBase编号: 783886
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/c1c(F)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1ccccc1F)N(Cc1nonc1C)C
• InChI: InChI=1S/C22H25FN4O3/c1-15-19(25-30-24-15)14-26(2)21(29)17-13-22(17)9-11-27(12-10-22)20(28)8-7-16-5-3-4-6-18(16)23/h3-8,17H,9-14H2,1-2H3/b8-7+
• InChIKey: VHLAQZNOXNYPQY-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-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): 1.2822174
• LogD (pH = 7.4): 1.2822186
• Log P: 1.2822187
• 摩尔折射率: 111.1634 cm^3
• 极化性: 41.25991 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: 1.23
• LOG S: -3.86
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5