methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 368711
• 分子式: C21H30N2O6S2
• 平均质量: 470.6027
• 单一同位素质量: 470.15452869
• SMILES: S(=O)(=O)(c1c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C21H30N2O6S2/c1-13(2)6-7-18(24)22-9-8-16-17(12-22)30-21(19(16)20(25)28-5)31(26,27)23-10-14(3)29-15(4)11-23/h6-7,13-15H,8-12H2,1-5H3/b7-6+/t14-,15+
• InChIKey: SKEINOLRRADDJS-JRIJJQDJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-ylsulfonyl]-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]sulfonyl}-6-[(2E)-4-methyl-2-pentenoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.806327
• LogD (pH = 7.4): 2.806328
• Log P: 2.806328
• 摩尔折射率: 119.5908 cm^3
• 极化性: 46.66799 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.05
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 3