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

• ChemBase编号: 318400
• 分子式: C26H30F2N2O2
• 平均质量: 440.5254064
• 单一同位素质量: 440.22753465
• SMILES: N1(Cc2c(C)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)Cc1ccccc1C
• InChI: InChI=1S/C26H30F2N2O2/c1-19-4-2-3-5-21(19)18-30-14-12-26(13-15-30)11-10-22(32-26)17-29-25(31)9-7-20-6-8-23(27)24(28)16-20/h2-9,16,22H,10-15,17-18H2,1H3,(H,29,31)/b9-7+
• InChIKey: OFBWQFVRZXMAHH-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-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-(3,4-difluorophenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(3,4-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: 14.379481
• 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: 46.73455 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: 4.31
• LOG S: -7.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6