(1R,6S)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 462952
• 分子式: C16H22ClFN2O
• 平均质量: 312.8100832
• 单一同位素质量: 312.14046923
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COc1ccc(c(c1F)CN1CC[C@H]2N([C@@H](C1)CC2)C)Cl
• InChI: InChI=1S/C16H22ClFN2O/c1-19-11-3-4-12(19)9-20(8-7-11)10-13-14(17)5-6-15(21-2)16(13)18/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: OTZYRKGFNSFZRC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-(6-chloro-2-fluoro-3-methoxybenzyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47185603
• LogD (pH = 7.4): 0.8634448
• Log P: 2.9361289
• 摩尔折射率: 83.882 cm^3
• 极化性: 32.547997 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.4
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3