N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide

• ChemBase编号: 727637
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)C)C[C@@H]1CCC)Cc1c(F)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)Cc1ccccc1F)C(=O)C
• InChI: InChI=1S/C16H23FN2O3S/c1-3-6-13-9-19(12(2)20)10-16(13)18-23(21,22)11-14-7-4-5-8-15(14)17/h4-5,7-8,13,16,18H,3,6,9-11H2,1-2H3/t13-,16-/m0/s1
• InChIKey: GAPPXTNBUOAODF-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-1-(2-fluorophenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.577876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2699602
• LogD (pH = 7.4): 1.2674472
• Log P: 1.2699925
• 摩尔折射率: 86.3917 cm^3
• 极化性: 34.25481 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.44
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5