1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 779993
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O2/c24-21-8-5-18(6-9-21)12-25-13-20-7-10-22(15-25)26(14-20)23(28)11-17-1-3-19(16-27)4-2-17/h1-6,8-9,20,22,27H,7,10-16H2/t20-,22+/m0/s1
• InChIKey: CAUWTNMUASYOPJ-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4397163
• LogD (pH = 7.4): 2.181855
• Log P: 2.7684345
• 摩尔折射率: 108.4976 cm^3
• 极化性: 41.715256 Å^3
• 极化表面积: 43.78 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: 2.49
• LOG S: -4.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5