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

• ChemBase编号: 609433
• 分子式: C24H25N3O4S2
• 平均质量: 483.603
• 单一同位素质量: 483.1286483
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(Cc1cnccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C24H25N3O4S2/c1-31-23(28)22-20-9-11-26(14-17-5-4-10-25-13-17)16-21(20)32-24(22)33(29,30)27-12-8-18-6-2-3-7-19(18)15-27/h2-7,10,13H,8-9,11-12,14-16H2,1H3
• InChIKey: SLQLWZSGIOWWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(3-pyridinylmethyl)-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): 3.087052
• LogD (pH = 7.4): 3.3566475
• Log P: 3.3614306
• 摩尔折射率: 128.3146 cm^3
• 极化性: 49.906986 Å^3
• 极化表面积: 79.81 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: 3.1
• LOG S: -2.73
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4