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

• ChemBase编号: 398245
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: c1(c(c2c(s1)nc(CN1C[C@@H](O[C@@H](C1)C)C)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H31N3O4S/c1-14-11-26(12-15(2)30-14)13-17-9-10-18-19(20(23(28)29-3)31-22(18)24-17)25-21(27)16-7-5-4-6-8-16/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,25,27)/t14-,15+
• InChIKey: VMUJXKHHLKNZDY-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.351752
• LogD (pH = 7.4): 4.7647495
• Log P: 4.7737074
• 摩尔折射率: 121.001 cm^3
• 极化性: 47.140972 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.57
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5