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

• ChemBase编号: 793940
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-10-6-5-9-20(22)13-23(26)25-16-19-11-12-21(17-25)24(15-19)14-18-7-3-2-4-8-18/h2-10,19,21H,11-17H2,1H3/t19-,21-/m1/s1
• InChIKey: OQDHIXDTXSVGGB-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(2-methoxyphenyl)acetyl]-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): 0.29850566
• LogD (pH = 7.4): 2.0347078
• Log P: 3.2354112
• 摩尔折射率: 107.9285 cm^3
• 极化性: 42.143867 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: 3.54
• LOG S: -4.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5