N-(4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 691354
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O/c1-17(28)25-22-9-4-19(5-10-22)14-27-15-20-6-11-23(27)16-26(13-20)12-18-2-7-21(24)8-3-18/h2-5,7-10,20,23H,6,11-16H2,1H3,(H,25,28)/t20-,23+/m0/s1
• InChIKey: ZNZGHHYGKYFXLK-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33136034
• LogD (pH = 7.4): 2.416116
• Log P: 3.4367337
• 摩尔折射率: 112.1642 cm^3
• 极化性: 42.614777 Å^3
• 极化表面积: 35.58 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: 2.48
• LOG S: -4.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5