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

• ChemBase编号: 472516
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: N1(C(=O)CS(=O)(=O)C)[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)CS(=O)(=O)C
• InChI: InChI=1S/C17H23FN2O3S/c1-24(22,23)12-17(21)20-10-14-4-7-16(20)11-19(9-14)8-13-2-5-15(18)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: FYQRGSVEJSDLPX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methanesulfonylethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methanesulfonylethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(methylsulfonyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.536908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18891409
• LogD (pH = 7.4): 0.5032378
• Log P: 0.5583695
• 摩尔折射率: 90.6847 cm^3
• 极化性: 35.74585 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4