1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one

• ChemBase编号: 368678
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C23H25FN2O2/c1-16-11-17(8-10-21(16)24)12-22(27)26-14-18-7-9-20(26)15-25(13-18)23(28)19-5-3-2-4-6-19/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: WPHRABSRCLFIPF-AZUAARDMSA-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-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-fluoro-3-methylphenyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(4-fluoro-3-methylphenyl)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): 3.405801
• LogD (pH = 7.4): 3.4058015
• Log P: 3.4058015
• 摩尔折射率: 107.052 cm^3
• 极化性: 40.500877 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: 2.76
• LOG S: -4.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3