(1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 516932
• 分子式: C22H28FN3
• 平均质量: 353.4762232
• 单一同位素质量: 353.22672613
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3/c1-2-17-5-9-21(24-11-17)15-26-14-19-6-10-22(26)16-25(13-19)12-18-3-7-20(23)8-4-18/h3-5,7-9,11,19,22H,2,6,10,12-16H2,1H3/t19-,22+/m0/s1
• InChIKey: ARZYRIRIHZSVJA-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-2-pyridinyl)methyl]-3-(4-fluorobenzyl)-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): 1.1722947
• LogD (pH = 7.4): 3.138351
• Log P: 4.020813
• 摩尔折射率: 104.2643 cm^3
• 极化性: 40.450775 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5