N-(2,4-difluorophenyl)-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide

• ChemBase编号: 628007
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2c(cc(cc2)F)F)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N2O2/c22-15-4-7-20(19(23)9-15)24-21(27)14-3-1-2-13(8-14)12-25-16-5-6-17(25)11-18(26)10-16/h1-4,7-9,16-18,26H,5-6,10-12H2,(H,24,27)/t16-,17+,18+
• InChIKey: SANAEUBITGKZTM-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.144947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7122552
• LogD (pH = 7.4): 2.4707084
• Log P: 3.1353226
• 摩尔折射率: 101.1727 cm^3
• 极化性: 37.70042 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4