2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 609859
• 分子式: C15H17N3OS2
• 平均质量: 319.44498
• 单一同位素质量: 319.08130418
• SMILES: N1(C(=O)CSc2nc(cs2)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CSc1scc(n1)C
• InChI: InChI=1S/C15H17N3OS2/c1-11-9-20-15(17-11)21-10-14(19)18-8-4-6-13(18)12-5-2-3-7-16-12/h2-3,5,7,9,13H,4,6,8,10H2,1H3
• InChIKey: BYAHVUQOAJWSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 18.663435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0746486
• LogD (pH = 7.4): 2.0887778
• Log P: 2.0889611
• 摩尔折射率: 85.1577 cm^3
• 极化性: 33.174023 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4