2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 467698
• 分子式: C13H16ClNO2S
• 平均质量: 285.78964
• 单一同位素质量: 285.05902744
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H16ClNO2S/c14-12-4-2-1-3-10(12)8-18-9-13(17)15-6-5-11(16)7-15/h1-4,11,16H,5-9H2/t11-/m1/s1
• InChIKey: XTGAYKBRYJIVFR-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• 别名: (3R)-1-{[(2-chlorobenzyl)thio]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.827472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5134782
• LogD (pH = 7.4): 1.5134782
• Log P: 1.5134782
• 摩尔折射率: 75.065 cm^3
• 极化性: 29.269249 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4