1-(4-fluorophenyl)-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 543153
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H25FN2O3S/c1-25(23,24)21-12-14-4-9-17(13-21)20(11-14)10-2-3-18(22)15-5-7-16(19)8-6-15/h5-8,14,17H,2-4,9-13H2,1H3/t14-,17-/m1/s1
• InChIKey: OJSFKGKAUPASCQ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 16.392017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76188904
• LogD (pH = 7.4): 0.8756239
• Log P: 1.2299066
• 摩尔折射率: 95.3043 cm^3
• 极化性: 37.560234 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5