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

• ChemBase编号: 333138
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23NO4S/c1-15(2)10-17(11-16(15,3)19)14(18)9-12-5-7-13(8-6-12)22(4,20)21/h5-8,19H,9-11H2,1-4H3/t16-/m0/s1
• InChIKey: IYZWCSVDAQTDGD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6020637
• LogD (pH = 7.4): 0.6020638
• Log P: 0.60206383
• 摩尔折射率: 85.2412 cm^3
• 极化性: 34.00038 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: 0.16
• LOG S: -1.71
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3