N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 592278
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-11(20)18-16-9-19(8-14(16)12-6-7-12)23(21,22)10-13-4-2-3-5-15(13)17/h2-5,12,14,16H,6-10H2,1H3,(H,18,20)/t14-,16+/m1/s1
• InChIKey: JHHHLWSQRUOODA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(2-chlorobenzyl)sulfonyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1100596
• LogD (pH = 7.4): 1.1100597
• Log P: 1.1100597
• 摩尔折射率: 89.1255 cm^3
• 极化性: 35.729786 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4