1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 355212
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-3-4-13-10-18(11-15(13)17)16(19)9-12-5-7-14(8-6-12)22(2,20)21/h5-8,13,15H,3-4,9-11,17H2,1-2H3/t13-,15-/m0/s1
• InChIKey: KCKOSQWIQQKGQU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4S*)-1-{[4-(methylsulfonyl)phenyl]acetyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3685822
• LogD (pH = 7.4): -1.3708513
• Log P: 0.6113911
• 摩尔折射率: 87.1196 cm^3
• 极化性: 34.888428 Å^3
• 极化表面积: 80.47 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.99
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5