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

• ChemBase编号: 749307
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(Cc2c(OC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O/c1-26-22-5-3-2-4-19(22)15-25-14-18-8-11-21(25)16-24(13-18)12-17-6-9-20(23)10-7-17/h2-7,9-10,18,21H,8,11-16H2,1H3/t18-,21+/m0/s1
• InChIKey: ABQARTWBWSEWMU-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-methoxybenzyl)-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): 0.39445752
• LogD (pH = 7.4): 2.54392
• Log P: 4.0413523
• 摩尔折射率: 103.7644 cm^3
• 极化性: 40.258343 Å^3
• 极化表面积: 15.71 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: 3.54
• LOG S: -3.8
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5