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

• ChemBase编号: 465117
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c23-20-9-5-4-8-18(20)12-21(26)25-14-16-10-11-19(25)15-24(13-16)22(27)17-6-2-1-3-7-17/h1-9,16,19H,10-15H2/t16-,19+/m0/s1
• InChIKey: SPYXYPFXAGCARA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-fluorophenyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8923798
• LogD (pH = 7.4): 2.89238
• Log P: 2.89238
• 摩尔折射率: 102.0108 cm^3
• 极化性: 38.73698 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: 2.3
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3