6-[(2E)-3-(2,5-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: 496096
• 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/c1c(ccc(c1)F)F)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N(Cc1nonc1C)C)F
• InChI: InChI=1S/C22H24F2N4O3/c1-14-19(26-31-25-14)13-27(2)21(30)17-12-22(17)7-9-28(10-8-22)20(29)6-3-15-11-16(23)4-5-18(15)24/h3-6,11,17H,7-10,12-13H2,1-2H3/b6-3+
• InChIKey: HKMJDQNPRCNNMR-ZZXKWVIFSA-N

名称和登记号

名称

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

• 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: 41.0112 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: 1.37
• LOG S: -4.23
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5