6-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 654052
• 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/c1ccccc1)/F)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C(=C/c1ccccc1)/F)N(Cc1nonc1C)C
• InChI: InChI=1S/C22H25FN4O3/c1-15-19(25-30-24-15)14-26(2)20(28)17-13-22(17)8-10-27(11-9-22)21(29)18(23)12-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3/b18-12-
• InChIKey: CORRUUIPDBJAMU-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2Z)-2-fluoro-3-phenylprop-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-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2Z)-2-fluoro-3-phenyl-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): 1.0671257
• LogD (pH = 7.4): 1.0671263
• Log P: 1.0671263
• 摩尔折射率: 111.1499 cm^3
• 极化性: 41.291946 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: 1.34
• LOG S: -3.41
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5