(1S,6R)-9-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 505992
• 分子式: C15H20ClFN2O
• 平均质量: 298.7835032
• 单一同位素质量: 298.12481917
• SMILES: N1(Cc2cc(c(c(c2)F)OC)Cl)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C15H20ClFN2O/c1-20-15-13(16)6-10(7-14(15)17)9-19-11-2-3-12(19)8-18-5-4-11/h6-7,11-12,18H,2-5,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: WGQMIFWRJYCOSS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-(3-chloro-5-fluoro-4-methoxybenzyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.155952
• LogD (pH = 7.4): -0.04578086
• Log P: 2.553081
• 摩尔折射率: 78.5873 cm^3
• 极化性: 30.734995 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.72
• LOG S: -2.69
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3