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

• ChemBase编号: 621564
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H21FN2O3S/c1-12(20)18-8-14-4-7-16(10-18)19(9-14)23(21,22)11-13-2-5-15(17)6-3-13/h2-3,5-6,14,16H,4,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: HQSNUXCNFXZACD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(4-fluorobenzyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5755668
• LogD (pH = 7.4): 0.57556695
• Log P: 0.57556695
• 摩尔折射率: 84.9558 cm^3
• 极化性: 33.542442 Å^3
• 极化表面积: 57.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 57.69 Å^2