1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 701623
• 分子式: C11H21NO2S
• 平均质量: 231.35494
• 单一同位素质量: 231.12929992
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C11H21NO2S/c1-8(2)11(14)7-12(5-9(11)3)10(13)6-15-4/h8-9,14H,5-7H2,1-4H3/t9-,11-/m1/s1
• InChIKey: QVHCVBQWCBITEZ-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(methylthio)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93613374
• LogD (pH = 7.4): 0.9361336
• Log P: 0.93613374
• 摩尔折射率: 63.6486 cm^3
• 极化性: 25.158323 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3