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

• ChemBase编号: 863029
• 分子式: C21H20ClFN2O2
• 平均质量: 386.8471032
• 单一同位素质量: 386.11973379
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)F)Cl)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)Cl
• InChI: InChI=1S/C21H20ClFN2O2/c22-19-9-7-16(23)10-18(19)21(27)24-12-15-6-8-17(13-24)25(20(15)26)11-14-4-2-1-3-5-14/h1-5,7,9-10,15,17H,6,8,11-13H2/t15-,17+/m0/s1
• InChIKey: RZBSIQZACMBNNB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-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): 3.5001276
• LogD (pH = 7.4): 3.5001278
• Log P: 3.5001278
• 摩尔折射率: 102.1083 cm^3
• 极化性: 38.814873 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: 3.16
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3