N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 512471
• 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)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)NCc1ccccc1
• InChI: InChI=1S/C23H28FN3O/c24-21-9-6-19(7-10-21)13-26-14-20-8-11-22(16-26)27(15-20)17-23(28)25-12-18-4-2-1-3-5-18/h1-7,9-10,20,22H,8,11-17H2,(H,25,28)/t20-,22+/m0/s1
• InChIKey: AUJQODUOBISWBH-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-benzyl-2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.410145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1990544
• LogD (pH = 7.4): 1.9762094
• Log P: 3.0937402
• 摩尔折射率: 110.1047 cm^3
• 极化性: 42.628498 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6