1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylpropan-1-one

• ChemBase编号: 737892
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-22(14-12-18-7-3-1-4-8-18)25-16-19-11-13-21(25)17-24(15-19)23(27)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m0/s1
• InChIKey: JOJRKOIZLILJHH-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylpropan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1942463
• LogD (pH = 7.4): 3.1942468
• Log P: 3.1942468
• 摩尔折射率: 106.3954 cm^3
• 极化性: 40.92358 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4