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

• ChemBase编号: 462587
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-9-5-8-19(12-22)13-23(26)25-16-20-10-11-21(17-25)24(15-20)14-18-6-3-2-4-7-18/h2-9,12,20-21H,10-11,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: YTWAKXGPGLHJER-NHCUHLMSSA-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methoxyphenyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3-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): 0.2833821
• LogD (pH = 7.4): 2.0151458
• Log P: 3.2354112
• 摩尔折射率: 107.9285 cm^3
• 极化性: 42.14369 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