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

• ChemBase编号: 636940
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CSc1ccncc1
• InChI: InChI=1S/C13H18N2O2S/c1-10-7-15(9-13(10,2)17)12(16)8-18-11-3-5-14-6-4-11/h3-6,10,17H,7-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: RZADQFCTNMENFZ-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(pyridin-4-ylthio)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1069113
• LogD (pH = 7.4): 0.20736066
• Log P: 0.20884953
• 摩尔折射率: 72.4213 cm^3
• 极化性: 28.31427 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3