(1S,5R)-3-[(2-ethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 716843
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H24N2O2/c1-3-21-16-7-5-4-6-13(16)10-19-11-14-8-9-15(12-19)18(2)17(14)20/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: IAACGQMMKQWDJR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-ethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-ethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethoxybenzyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1131879
• LogD (pH = 7.4): 0.60788786
• Log P: 1.871449
• 摩尔折射率: 83.3572 cm^3
• 极化性: 32.534695 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4