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

• ChemBase编号: 330304
• 分子式: C22H26N2O4S2
• 平均质量: 446.58284
• 单一同位素质量: 446.13339932
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)C/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N2O4S2/c1-28-21(25)20-18-11-15-23(12-7-10-17-8-3-2-4-9-17)16-19(18)29-22(20)30(26,27)24-13-5-6-14-24/h2-4,7-10H,5-6,11-16H2,1H3/b10-7+
• InChIKey: GBAUYIVWKUBWJP-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-3-phenyl-2-propen-1-yl]-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): 3.325315
• LogD (pH = 7.4): 3.818582
• Log P: 3.8304546
• 摩尔折射率: 120.4089 cm^3
• 极化性: 46.56947 Å^3
• 极化表面积: 66.92 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: 4.17
• LOG S: -3.8
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5