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

• ChemBase编号: 666499
• 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(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C17H23FN2O2/c1-12(21)19-8-13-3-4-15(11-19)20(9-13)10-14-7-16(22-2)5-6-17(14)18/h5-7,13,15H,3-4,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: AATFJWXREQBYCU-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.95
• LOG S: -3.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.26379412
• LogD (pH = 7.4): 1.2856934
• Log P: 1.5437733
• 摩尔折射率: 83.423 cm^3
• 极化性: 32.204395 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
• 质子受体: 3
• 质子供体: 0