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

• ChemBase编号: 511251
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(F)cccc3F)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C21H20F2N2O2/c22-17-7-4-8-18(23)19(17)21(27)24-12-15-9-10-16(13-24)25(20(15)26)11-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2/t15-,16+/m0/s1
• InChIKey: IKRHPKMUZWGOTM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0387847
• LogD (pH = 7.4): 3.038785
• Log P: 3.038785
• 摩尔折射率: 97.5199 cm^3
• 极化性: 36.61421 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3