(1S,5R)-6-benzyl-3-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 549499
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(F)cc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H25FN2O2/c24-20-10-6-17(7-11-20)8-13-22(27)25-15-19-9-12-21(16-25)26(23(19)28)14-18-4-2-1-3-5-18/h1-7,10-11,19,21H,8-9,12-16H2/t19-,21+/m0/s1
• InChIKey: NHGKNHQIVQBBRF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3208168
• LogD (pH = 7.4): 3.320817
• Log P: 3.320817
• 摩尔折射率: 105.9559 cm^3
• 极化性: 40.789677 Å^3
• 极化表面积: 40.62 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: 3.42
• LOG S: -4.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5