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

• ChemBase编号: 833315
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H27FN2O/c1-17(27)21-7-2-19(3-8-21)14-26-15-20-6-11-23(26)16-25(13-20)12-18-4-9-22(24)10-5-18/h2-5,7-10,20,23H,6,11-16H2,1H3/t20-,23+/m0/s1
• InChIKey: RESZQSLLIJTHBV-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83629936
• LogD (pH = 7.4): 2.6168473
• Log P: 3.756671
• 摩尔折射率: 107.704 cm^3
• 极化性: 41.47423 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.07
• LOG S: -3.49
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5