methyl 6-[(2E)-4-methylpent-2-enoyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 472982
• 分子式: C19H26N2O5S2
• 平均质量: 426.55014
• 单一同位素质量: 426.12831394
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C19H26N2O5S2/c1-13(2)6-7-16(22)20-11-8-14-15(12-20)27-19(17(14)18(23)26-3)28(24,25)21-9-4-5-10-21/h6-7,13H,4-5,8-12H2,1-3H3/b7-6+
• InChIKey: JZAHFLSEXATXKW-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-4-methylpent-2-enoyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-4-methylpent-2-enoyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-4-methyl-2-pentenoyl]-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): 2.597475
• LogD (pH = 7.4): 2.5974758
• Log P: 2.5974758
• 摩尔折射率: 109.2197 cm^3
• 极化性: 42.275475 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: 2.38
• LOG S: -4.26
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3