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

• ChemBase编号: 314196
• 分子式: C21H28N2O5S2
• 平均质量: 452.58742
• 单一同位素质量: 452.14396401
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)CC1=CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H28N2O5S2/c1-28-20(25)19-16-9-12-22(18(24)13-15-7-3-2-4-8-15)14-17(16)29-21(19)30(26,27)23-10-5-6-11-23/h7H,2-6,8-14H2,1H3
• InChIKey: JMBHHQOSGSLBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclohexen-1-ylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6194842
• LogD (pH = 7.4): 2.6194844
• Log P: 2.6194844
• 摩尔折射率: 116.3762 cm^3
• 极化性: 45.220963 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4