methyl 6-[4-(4-hydroxyphenyl)butan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 388678
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)C(CCc1ccc(cc1)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C23H30N2O5S2/c1-16(5-6-17-7-9-18(26)10-8-17)24-14-11-19-20(15-24)31-23(21(19)22(27)30-2)32(28,29)25-12-3-4-13-25/h7-10,16,26H,3-6,11-15H2,1-2H3
• InChIKey: HDNAOUPHWFLNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(4-hydroxyphenyl)butan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[4-(4-hydroxyphenyl)butan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[3-(4-hydroxyphenyl)-1-methylpropyl]-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.300559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.619543
• LogD (pH = 7.4): 3.938206
• Log P: 4.0667787
• 摩尔折射率: 125.846 cm^3
• 极化性: 49.13602 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.35
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6