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

• ChemBase编号: 382772
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C21H26N2O4S2/c1-14(2)22-10-9-17-18(13-22)28-21(19(17)20(24)27-3)29(25,26)23-11-8-15-6-4-5-7-16(15)12-23/h4-7,14H,8-13H2,1-3H3
• InChIKey: PZXJBZSKFALDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(propan-2-yl)-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-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -2.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: 4.06

JChem

• 摩尔折射率: 115.0263 cm^3
• 极化性: 44.90201 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8725476
• LogD (pH = 7.4): 3.6030397
• Log P: 3.628013