(1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 449124
• 分子式: C22H27FN2
• 平均质量: 338.4615832
• 单一同位素质量: 338.21582709
• SMILES: N1(Cc2c(cc(cc2)F)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27FN2/c1-17-11-21(23)9-8-20(17)15-25-14-19-7-10-22(25)16-24(13-19)12-18-5-3-2-4-6-18/h2-6,8-9,11,19,22H,7,10,12-16H2,1H3/t19-,22+/m0/s1
• InChIKey: RVWWFSQTMTUHRX-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(4-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(4-fluoro-2-methylbenzyl)-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): 1.5545888
• LogD (pH = 7.4): 3.6227052
• Log P: 4.712445
• 摩尔折射率: 102.3424 cm^3
• 极化性: 39.523323 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.14
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4