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

• ChemBase编号: 704037
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: S(=O)(=O)(c1c(c2c(s1)CN(C(=O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O6S2/c1-15-12-25(13-16(2)31-15)33(28,29)23-21(22(27)30-3)18-9-10-24(14-19(18)32-23)20(26)11-17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t15-,16+
• InChIKey: IAEHOCWEARJJLE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-(2-phenylacetyl)-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-(2-phenylacetyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]sulfonyl}-6-(phenylacetyl)-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): 2.7661521
• LogD (pH = 7.4): 2.7661521
• Log P: 2.7661521
• 摩尔折射率: 124.8419 cm^3
• 极化性: 49.1128 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: 2.3
• LOG S: -3.47
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4