(2E)-3-(2,6-difluorophenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide

• ChemBase编号: 330053
• 分子式: C26H30F2N2O2
• 平均质量: 440.5254064
• 单一同位素质量: 440.22753465
• SMILES: C(=C\C(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1)/c1c(F)cccc1F
• Canonical SMILES: O=C(/C=C/c1c(F)cccc1F)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C26H30F2N2O2/c1-19-5-2-3-6-20(19)18-30-15-13-26(14-16-30)12-11-21(32-26)17-29-25(31)10-9-22-23(27)7-4-8-24(22)28/h2-10,21H,11-18H2,1H3,(H,29,31)/b10-9+
• InChIKey: IQZVIFHHUZAALZ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,6-difluorophenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(2,6-difluorophenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(2,6-difluorophenyl)-N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.405673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4588434
• LogD (pH = 7.4): 3.1792822
• Log P: 4.445282
• 摩尔折射率: 123.4608 cm^3
• 极化性: 46.74092 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -7.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6