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

• ChemBase编号: 390409
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H21NO4S/c1-11-9-16(10-15(11,2)18)14(17)8-12-4-6-13(7-5-12)21(3,19)20/h4-7,11,18H,8-10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: XXXGRNHSASBYGJ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[4-(methylsulfonyl)phenyl]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10971218
• LogD (pH = 7.4): 0.1097122
• Log P: 0.10971224
• 摩尔折射率: 80.8983 cm^3
• 极化性: 32.16574 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.15
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3