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

• ChemBase编号: 344012
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)Cc4ccccc4)CC3)CC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1)F
• InChI: InChI=1S/C24H26F2N2O3/c25-18-6-7-21(26)20(15-18)23(30)27-16-19-8-9-24(31-19)10-12-28(13-11-24)22(29)14-17-4-2-1-3-5-17/h1-7,15,19H,8-14,16H2,(H,27,30)
• InChIKey: ISFCASNCMLIHMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.763364
• LogD (pH = 7.4): 2.7633617
• Log P: 2.763364
• 摩尔折射率: 113.0544 cm^3
• 极化性: 42.836555 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: -6.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5