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

• ChemBase编号: 479831
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)COc2cc(F)ccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C16H23FN2O4S/c1-3-5-12-9-19(10-15(12)18-24(2,21)22)16(20)11-23-14-7-4-6-13(17)8-14/h4,6-8,12,15,18H,3,5,9-11H2,1-2H3/t12-,15-/m0/s1
• InChIKey: INNJDSOOBCMLKT-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9102301
• LogD (pH = 7.4): 0.90995187
• Log P: 0.9102337
• 摩尔折射率: 87.6174 cm^3
• 极化性: 34.980774 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6