1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one

• ChemBase编号: 694551
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1(C(=O)CCc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O/c24-21-10-6-18(7-11-21)9-13-23(27)26-16-20-8-12-22(26)17-25(15-20)14-19-4-2-1-3-5-19/h1-7,10-11,20,22H,8-9,12-17H2/t20-,22+/m0/s1
• InChIKey: LGNUVKHTOKTAGE-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0341331
• LogD (pH = 7.4): 2.767639
• Log P: 3.980353
• 摩尔折射率: 106.2827 cm^3
• 极化性: 41.104443 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: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5