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

• ChemBase编号: 560769
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27FN2O/c23-20-7-10-22(11-8-20)26-13-12-25-16-19-6-9-21(25)17-24(15-19)14-18-4-2-1-3-5-18/h1-5,7-8,10-11,19,21H,6,9,12-17H2/t19-,21+/m0/s1
• InChIKey: XIMDDDPXSMFNLW-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27168524
• LogD (pH = 7.4): 2.499168
• Log P: 4.1186
• 摩尔折射率: 103.2408 cm^3
• 极化性: 40.26285 Å^3
• 极化表面积: 15.71 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: 4.03
• LOG S: -4.22
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6