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

• ChemBase编号: 708515
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: S(=O)(=O)(c1c(c2c(s1)CN(Cc1c(ccc(c1)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)Cc1cc(C)ccc1C
• InChI: InChI=1S/C24H32N2O5S2/c1-15-6-7-16(2)19(10-15)13-25-9-8-20-21(14-25)32-24(22(20)23(27)30-5)33(28,29)26-11-17(3)31-18(4)12-26/h6-7,10,17-18H,8-9,11-14H2,1-5H3/t17-,18+
• InChIKey: USNFUWZVXNZUMM-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,5-dimethylbenzyl)-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]sulfonyl}-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): 3.5584006
• LogD (pH = 7.4): 4.4199643
• Log P: 4.456234
• 摩尔折射率: 130.5438 cm^3
• 极化性: 50.978016 Å^3
• 极化表面积: 76.15 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: 4.48
• LOG S: -3.63
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4