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

• ChemBase编号: 605405
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(13-14-28-21-9-5-2-6-10-21)25-16-18-11-12-20(25)17-24(15-18)23(27)19-7-3-1-4-8-19/h1-10,18,20H,11-17H2/t18-,20+/m0/s1
• InChIKey: DUDOPSRBHFYIHV-AZUAARDMSA-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-phenoxypropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenoxypropan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(3-phenoxypropanoyl)-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): 2.6692543
• LogD (pH = 7.4): 2.6692545
• Log P: 2.6692545
• 摩尔折射率: 107.734 cm^3
• 极化性: 41.597477 Å^3
• 极化表面积: 49.85 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: 2.46
• LOG S: -4.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5