3,5-difluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 338326
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: N1(C(=O)Cc2ccccc2)CCC2(OC(CNC(=O)c3cc(cc(c3)F)F)CC2)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C24H26F2N2O3/c25-19-13-18(14-20(26)15-19)23(30)27-16-21-6-7-24(31-21)8-10-28(11-9-24)22(29)12-17-4-2-1-3-5-17/h1-5,13-15,21H,6-12,16H2,(H,27,30)
• InChIKey: VCTAFVLDARLDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3,5-difluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 3,5-difluoro-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.650745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7633638
• LogD (pH = 7.4): 2.7633638
• Log P: 2.763364
• 摩尔折射率: 113.0544 cm^3
• 极化性: 42.834682 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: 2.31
• LOG S: -6.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5