(1S,5R)-3-[2-(2-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 344307
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c1-23-15-11-10-14(20(23)25)12-24(13-15)21(26)18-8-3-2-6-16(18)17-7-4-5-9-19(17)22/h2-9,14-15H,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: ODHLBFHCRWJORD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2'-fluoro-2-biphenylyl)carbonyl]-6-methyl-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): 2.818835
• LogD (pH = 7.4): 2.8188353
• Log P: 2.8188353
• 摩尔折射率: 97.8271 cm^3
• 极化性: 38.242943 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2