(2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide

• ChemBase编号: 322560
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)/C=C/c3cc(c(cc3)F)F)CC2)CC1
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)F)F)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H27F3N2O2/c26-21-4-2-1-3-19(21)17-30-13-11-25(12-14-30)10-9-20(32-25)16-29-24(31)8-6-18-5-7-22(27)23(28)15-18/h1-8,15,20H,9-14,16-17H2,(H,29,31)/b8-6+
• InChIKey: MEDMKTJUIWJRKK-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(3,4-difluorophenyl)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.253432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2430683
• LogD (pH = 7.4): 3.0024042
• Log P: 4.0745625
• 摩尔折射率: 118.636 cm^3
• 极化性: 44.677887 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: 4.01
• LOG S: -6.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6