2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 365830
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: N1(C(=O)CSc2cn(c3c2cccc3)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H19N3OS/c1-21-12-18(15-6-2-3-8-17(15)21)24-13-19(23)22-10-14(11-22)16-7-4-5-9-20-16/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: ANHPWCYOPSWFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 1-methyl-3-({2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethyl}thio)-1H-indole

理论计算性质

JChem

• Acid pKa: 18.831408
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3040633
• LogD (pH = 7.4): 2.336605
• Log P: 2.3370376
• 摩尔折射率: 97.3687 cm^3
• 极化性: 38.746838 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.27
• LOG S: -2.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4