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

• ChemBase编号: 824823
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(C(=O)Cc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24F2N2O/c23-19-6-1-16(2-7-19)11-22(27)26-14-18-5-10-21(26)15-25(13-18)12-17-3-8-20(24)9-4-17/h1-4,6-9,18,21H,5,10-15H2/t18-,21+/m0/s1
• InChIKey: WEGITMOGEKECNK-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-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): 1.3466221
• LogD (pH = 7.4): 3.089396
• Log P: 3.6784863
• 摩尔折射率: 101.8981 cm^3
• 极化性: 38.92413 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4