1-[(1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 555048
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(cc(cc3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H23FN2O2/c1-12(21)19-8-13-3-5-15(11-19)20(9-13)10-14-4-6-16(22-2)7-17(14)18/h4,6-7,13,15H,3,5,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: KYTBOSDJTNBKTJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2-fluoro-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28807253
• LogD (pH = 7.4): 1.2742399
• Log P: 1.5437733
• 摩尔折射率: 83.423 cm^3
• 极化性: 32.204533 Å^3
• 极化表面积: 32.78 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: 1.93
• LOG S: -3.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3