(1S,5R)-6-benzyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 512332
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCOc3ccccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(13-14-28-21-9-5-2-6-10-21)24-16-19-11-12-20(17-24)25(23(19)27)15-18-7-3-1-4-8-18/h1-10,19-20H,11-17H2/t19-,20+/m0/s1
• InChIKey: KVFHPRSAXIRWHL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 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): 2.653123
• LogD (pH = 7.4): 2.653123
• Log P: 2.653123
• 摩尔折射率: 107.0781 cm^3
• 极化性: 41.81318 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 49.85 Å^2