methyl 6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 520590
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c1(c(c2c(s1)nc(CN1C[C@@H](O[C@@H](C1)C)C)cc2)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)COc1ccccc1)ccc(n2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H27N3O5S/c1-15-11-27(12-16(2)32-15)13-17-9-10-19-21(22(24(29)30-3)33-23(19)25-17)26-20(28)14-31-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H,26,28)/t15-,16+
• InChIKey: RSUVQLCVKJEFCR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-3-[(phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.650798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.75706
• LogD (pH = 7.4): 4.1680484
• Log P: 4.177109
• 摩尔折射率: 125.7609 cm^3
• 极化性: 48.93861 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.28
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7