3-chloro-4-fluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 342688
• 分子式: C24H26ClFN2O3
• 平均质量: 444.9262432
• 单一同位素质量: 444.1615986
• SMILES: N1(C(=O)Cc2ccccc2)CCC2(OC(CNC(=O)c3cc(c(cc3)F)Cl)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(c(c1)Cl)F)Cc1ccccc1
• InChI: InChI=1S/C24H26ClFN2O3/c25-20-15-18(6-7-21(20)26)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: PXELRLODHVIRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 3-chloro-4-fluoro-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.377794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2247066
• LogD (pH = 7.4): 3.224707
• Log P: 3.224707
• 摩尔折射率: 117.6428 cm^3
• 极化性: 45.05218 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: 2.88
• LOG S: -7.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5