1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 354482
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23NO4S/c1-12-10-18(11-17(12,20)14-5-6-14)16(19)9-13-3-7-15(8-4-13)23(2,21)22/h3-4,7-8,12,14,20H,5-6,9-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: QREYWRWFDMABED-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5334815
• LogD (pH = 7.4): 0.5334814
• Log P: 0.53348154
• 摩尔折射率: 88.0917 cm^3
• 极化性: 35.116005 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.65
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4