(1S,5R)-6-benzyl-3-[4-(hydroxymethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 758127
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)CO)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-15-17-6-8-18(9-7-17)21(26)23-13-19-10-11-20(14-23)24(22(19)27)12-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m0/s1
• InChIKey: HRGXLEJCEWTBTK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.986031
• LogD (pH = 7.4): 1.9860313
• Log P: 1.9860313
• 摩尔折射率: 103.903 cm^3
• 极化性: 39.68953 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4