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

• ChemBase编号: 763172
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(Cc2c(ccc(c2)F)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C23H29FN2O2/c1-27-22-8-4-17(5-9-22)12-25-13-18-3-7-21(16-25)26(14-18)15-19-11-20(24)6-10-23(19)28-2/h4-6,8-11,18,21H,3,7,12-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: NEHLGGWFWYNTCH-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-fluoro-2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-fluoro-2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-fluoro-2-methoxybenzyl)-3-(4-methoxybenzyl)-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): 0.6823185
• LogD (pH = 7.4): 2.8031847
• Log P: 3.8836808
• 摩尔折射率: 110.2276 cm^3
• 极化性: 42.769444 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: 3.53
• LOG S: -4.01
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6