2-(2,5-difluorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 393091
• 分子式: C22H24F2N2O4
• 平均质量: 418.4337664
• 单一同位素质量: 418.1704137
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)Cc3c(ccc(c3)F)F)CC2)CC1
• Canonical SMILES: O=C(Cc1cc(F)ccc1F)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C22H24F2N2O4/c23-17-1-2-19(24)16(11-17)12-20(27)25-13-18-3-5-22(30-18)6-8-26(9-7-22)21(28)15-4-10-29-14-15/h1-2,4,10-11,14,18H,3,5-9,12-13H2,(H,25,27)
• InChIKey: DJXBLFCLVVHGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-difluorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2,5-difluorophenyl)-N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.558164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9036095
• LogD (pH = 7.4): 1.9036093
• Log P: 1.9036096
• 摩尔折射率: 105.5678 cm^3
• 极化性: 39.80654 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.75
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5