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

• ChemBase编号: 405573
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)Cc1ccc(cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-21-11-12-26(14-17-6-8-20(28)9-7-17)16-22(21)33-25(23)34(30,31)27-13-10-18-4-2-3-5-19(18)15-27/h2-9,28H,10-16H2,1H3
• InChIKey: KKGOSSZWNXTCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-hydroxyphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-[(4-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.4893265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.844199
• LogD (pH = 7.4): 4.2628303
• Log P: 4.2755375
• 摩尔折射率: 132.4524 cm^3
• 极化性: 51.412743 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 3.93
• LOG S: -4.39
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4