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

• ChemBase编号: 779847
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-23(13-14-27-22-9-5-2-6-10-22)25-17-20-11-12-21(18-25)24(16-20)15-19-7-3-1-4-8-19/h1-10,20-21H,11-18H2/t20-,21-/m1/s1
• InChIKey: SVSSRDILYKQPLK-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 107.4049 cm^3
• 极化性: 42.147568 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3685271
• LogD (pH = 7.4): 2.1026475
• Log P: 3.312659

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.13