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

• ChemBase编号: 518264
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)CCC(C)C
• InChI: InChI=1S/C24H30N2O5S2/c1-16(2)8-9-21(27)25-12-11-19-20(15-25)32-24(22(19)23(28)31-3)33(29,30)26-13-10-17-6-4-5-7-18(17)14-26/h4-7,16H,8-15H2,1-3H3
• InChIKey: RSYVXPBLVKTVMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9582164
• LogD (pH = 7.4): 3.9582164
• Log P: 3.9582164
• 摩尔折射率: 128.5076 cm^3
• 极化性: 50.213757 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 3.58
• LOG S: -4.36
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4