(1S,5R)-6-benzyl-3-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 775674
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c1-15-11-18(23)8-10-20(15)22(27)24-13-17-7-9-19(14-24)25(21(17)26)12-16-5-3-2-4-6-16/h2-6,8,10-11,17,19H,7,9,12-14H2,1H3/t17-,19+/m0/s1
• InChIKey: RCXRVGMRWGFGCK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(4-fluoro-2-methylbenzoyl)-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): 3.4095042
• LogD (pH = 7.4): 3.4095044
• Log P: 3.4095044
• 摩尔折射率: 102.3447 cm^3
• 极化性: 38.66116 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: 2.53
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3