methyl 1-methyl-5-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 559990
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC(C1)c1ncccc1
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H17N3O4S/c1-17-13(15(19)22-2)6-7-14(17)23(20,21)18-9-11(10-18)12-5-3-4-8-16-12/h3-8,11H,9-10H2,1-2H3
• InChIKey: JTKPGIGHVDHGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 1-methyl-5-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]pyrrole-2-carboxylate
• 别名: methyl 1-methyl-5-{[3-(2-pyridinyl)-1-azetidinyl]sulfonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9161919
• LogD (pH = 7.4): 0.948605
• Log P: 0.9490355
• 摩尔折射率: 83.5417 cm^3
• 极化性: 33.070457 Å^3
• 极化表面积: 81.5 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.27
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4