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

• ChemBase编号: 614710
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C21H29FN2O2/c1-15-2-4-18(22)10-17(15)11-21(25)24-13-16-3-5-20(24)14-23(12-16)19-6-8-26-9-7-19/h2,4,10,16,19-20H,3,5-9,11-14H2,1H3/t16-,20+/m0/s1
• InChIKey: WGEBACDPMCHTHH-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-fluoro-2-methylphenyl)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0496217
• LogD (pH = 7.4): 0.35879213
• Log P: 2.2859187
• 摩尔折射率: 100.5858 cm^3
• 极化性: 38.772724 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3