3-{1-[(3-methylthiophen-2-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 461368
• 分子式: C13H14N2O2S2
• 平均质量: 294.39246
• 单一同位素质量: 294.0496697
• SMILES: S(=O)(=O)(N1CC(C1)c1cnccc1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C13H14N2O2S2/c1-10-4-6-18-13(10)19(16,17)15-8-12(9-15)11-3-2-5-14-7-11/h2-7,12H,8-9H2,1H3
• InChIKey: PWDYOAZRNLDSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methylthiophen-2-yl)sulfonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-[1-(3-methylthiophen-2-ylsulfonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(3-methyl-2-thienyl)sulfonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6858286
• LogD (pH = 7.4): 1.769175
• Log P: 1.7703779
• 摩尔折射率: 74.5671 cm^3
• 极化性: 29.566029 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.35
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2