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

• ChemBase编号: 313684
• 分子式: C26H28F2N2O3
• 平均质量: 454.5089264
• 单一同位素质量: 454.20679921
• SMILES: N1(C(=O)Cc2ccccc2)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)C(=O)Cc1ccccc1
• InChI: InChI=1S/C26H28F2N2O3/c27-22-8-6-20(16-23(22)28)7-9-24(31)29-18-21-10-11-26(33-21)12-14-30(15-13-26)25(32)17-19-4-2-1-3-5-19/h1-9,16,21H,10-15,17-18H2,(H,29,31)/b9-7+
• InChIKey: MRCJSVUBBLXTDP-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.268621
• LogD (pH = 7.4): 3.2686214
• Log P: 3.2686217
• 摩尔折射率: 122.8001 cm^3
• 极化性: 46.52972 Å^3
• 极化表面积: 58.64 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: 3.23
• LOG S: -7.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6