(1S,5R)-6-benzyl-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 848560
• 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)Cc3ccc(cc3)CO)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-16-19-8-6-17(7-9-19)12-22(27)24-14-20-10-11-21(15-24)25(23(20)28)13-18-4-2-1-3-5-18/h1-9,20-21,26H,10-16H2/t20-,21+/m0/s1
• InChIKey: MQMXQJNJAONDTD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9661965
• LogD (pH = 7.4): 1.9661967
• Log P: 1.9661968
• 摩尔折射率: 107.9544 cm^3
• 极化性: 41.746956 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5