(1S,5R)-6-benzyl-3-[2-(2-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 353785
• 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)Cc3c(O)cccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C22H24N2O3/c25-20-9-5-4-8-17(20)12-21(26)23-14-18-10-11-19(15-23)24(22(18)27)13-16-6-2-1-3-7-16/h1-9,18-19,25H,10-15H2/t18-,19+/m0/s1
• InChIKey: XVOJLOJXLOCOBV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4299104
• LogD (pH = 7.4): 2.4244063
• Log P: 2.4299812
• 摩尔折射率: 103.1194 cm^3
• 极化性: 39.896225 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: 2.12
• LOG S: -3.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4