1-({[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}sulfanyl)ethan-1-one

• ChemBase编号: 159499
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: c1cncc(c1)[C@@H]1[C@H](CCN1C)CSC(=O)C
• Canonical SMILES: CC(=O)SC[C@H]1CCN([C@@H]1c1cccnc1)C
• InChI: InChI=1S/C13H18N2OS/c1-10(16)17-9-12-5-7-15(2)13(12)11-4-3-6-14-8-11/h3-4,6,8,12-13H,5,7,9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: MTZCQHJDMWOPPV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-({[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}sulfanyl)ethanone
• 别名: S-((2S,3S)-1-Methyl-2-(pyridin-3-yl)pyrrolidine-3-yl)methyl Ethanethioate; rac-trans 3'-Acetylthiomethyl Nicotine

登记号

• PubChem SID: 162253634
• PubChem CID: 46780073

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1177139
• LogD (pH = 7.4): 0.6272692
• Log P: 1.2243626
• 摩尔折射率: 71.4529 cm^3
• 极化性: 28.13063 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - A188795

A derivative of rac-trans 3’-Thiomethyl Nicotine.