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

• ChemBase编号: 419861
• 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(C(Cc1cc(OC)ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H30N2O5S2/c1-16(13-17-7-6-8-18(14-17)29-2)24-12-9-19-20(15-24)31-23(21(19)22(26)30-3)32(27,28)25-10-4-5-11-25/h6-8,14,16H,4-5,9-13,15H2,1-3H3
• InChIKey: OMRQEHJKLPCDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(3-methoxyphenyl)propan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(3-methoxyphenyl)propan-2-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[2-(3-methoxyphenyl)-1-methylethyl]-2-(1-pyrrolidinylsulfonyl)-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): 2.4360995
• LogD (pH = 7.4): 3.6679182
• Log P: 3.7681038
• 摩尔折射率: 125.7273 cm^3
• 极化性: 49.205326 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.97
• LOG S: -3.07
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5