6-[(2E)-3-(3,5-difluorophenyl)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: 508296
• 分子式: C22H24F2N4O3
• 平均质量: 430.4477664
• 单一同位素质量: 430.18164709
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/c1cc(cc(c1)F)F)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Fc1cc(/C=C/C(=O)N2CCC3(CC2)CC3C(=O)N(Cc2nonc2C)C)cc(c1)F
• InChI: InChI=1S/C22H24F2N4O3/c1-14-19(26-31-25-14)13-27(2)21(30)18-12-22(18)5-7-28(8-6-22)20(29)4-3-15-9-16(23)11-17(24)10-15/h3-4,9-11,18H,5-8,12-13H2,1-2H3/b4-3+
• InChIKey: HNHIPCFAFNJPIW-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)-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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4249194
• LogD (pH = 7.4): 1.4249206
• Log P: 1.4249206
• 摩尔折射率: 111.3798 cm^3
• 极化性: 41.009087 Å^3
• 极化表面积: 79.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -4.17
• 极化表面积: 79.54 Å^2