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

• ChemBase编号: 614434
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(Cc2cc(c(cc2)F)OC)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C15H21FN2O/c1-19-15-6-11(3-5-14(15)16)9-18-10-12-2-4-13(18)8-17-7-12/h3,5-6,12-13,17H,2,4,7-10H2,1H3/t12-,13+/m1/s1
• InChIKey: KXNKVXUKKRONRY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-(4-fluoro-3-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5131972
• LogD (pH = 7.4): -0.7185211
• Log P: 1.9338311
• 摩尔折射率: 73.8571 cm^3
• 极化性: 28.820574 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: 2.03
• LOG S: -1.85
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3