(2E)-N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3,5-difluorophenyl)prop-2-enamide

• ChemBase编号: 363609
• 分子式: C22H26F2N2O3
• 平均质量: 404.4502464
• 单一同位素质量: 404.19114914
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)/C=C/c3cc(cc(c3)F)F)CC2)CC1)C1CC1
• Canonical SMILES: O=C(/C=C/c1cc(F)cc(c1)F)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H26F2N2O3/c23-17-11-15(12-18(24)13-17)1-4-20(27)25-14-19-5-6-22(29-19)7-9-26(10-8-22)21(28)16-2-3-16/h1,4,11-13,16,19H,2-3,5-10,14H2,(H,25,27)/b4-1+
• InChIKey: LXGBCQNYZNTWIW-DAFODLJHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3,5-difluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3,5-difluorophenyl)prop-2-enamide
• 别名: (2E)-N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-(3,5-difluorophenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.252209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2140772
• LogD (pH = 7.4): 2.214078
• Log P: 2.214078
• 摩尔折射率: 105.4774 cm^3
• 极化性: 39.953247 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5