2-[2-(benzyloxy)phenyl]-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 389881
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)Cc2c(OCc3ccccc3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-14-19-11-12-21(16-24)25(15-19)23(26)13-20-9-5-6-10-22(20)27-17-18-7-3-2-4-8-18/h2-10,19,21H,11-17H2,1H3/t19-,21+/m0/s1
• InChIKey: LSDNIIQZIFLORS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[2-(benzyloxy)phenyl]acetyl}-3-methyl-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): 0.3512858
• LogD (pH = 7.4): 2.100666
• Log P: 3.2354112
• 摩尔折射率: 107.9285 cm^3
• 极化性: 42.14156 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5