(1S,5R)-3-benzoyl-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 565518
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c1-15-7-10-19(20(23)11-15)22(27)25-13-16-8-9-18(25)14-24(12-16)21(26)17-5-3-2-4-6-17/h2-7,10-11,16,18H,8-9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: COHAOBBTTQXKPZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(2-fluoro-4-methylbenzoyl)-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): 3.4256358
• LogD (pH = 7.4): 3.425636
• Log P: 3.425636
• 摩尔折射率: 103.0006 cm^3
• 极化性: 38.45061 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: 1.34
• LOG S: -3.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2