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

• ChemBase编号: 424541
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(Cc2c(c(OC)ccc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c1-27-22-5-3-4-19(23(22)28-2)15-26-14-18-8-11-21(26)16-25(13-18)12-17-6-9-20(24)10-7-17/h3-7,9-10,18,21H,8,11-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: MPHXHTVYVVEPLI-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dimethoxybenzyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4749568
• LogD (pH = 7.4): 2.6441693
• Log P: 3.8836808
• 摩尔折射率: 110.2276 cm^3
• 极化性: 42.771435 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.87
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6