(1S,5R)-6-benzyl-3-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 841333
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-19-7-10-21(11-8-19)27-13-12-24-15-18-6-9-20(16-24)25(22(18)26)14-17-4-2-1-3-5-17/h1-5,7-8,10-11,18,20H,6,9,12-16H2/t18-,20+/m0/s1
• InChIKey: FGVTWSISSUJMOI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1420434
• LogD (pH = 7.4): 2.881765
• Log P: 3.4590638
• 摩尔折射率: 102.914 cm^3
• 极化性: 39.94048 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.68
• LOG S: -5.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6