benzyl 3-[2-(5-acetylthiophen-3-yl)acetamido]pyrrolidine-1-carboxylate

• ChemBase编号: 327492
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: N1(C(=O)OCc2ccccc2)CC(NC(=O)Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H22N2O4S/c1-14(23)18-9-16(13-27-18)10-19(24)21-17-7-8-22(11-17)20(25)26-12-15-5-3-2-4-6-15/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,21,24)
• InChIKey: JPYDQVAPOZERMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[2-(5-acetylthiophen-3-yl)acetamido]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-[2-(5-acetylthiophen-3-yl)acetamido]pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(5-acetyl-3-thienyl)acetyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.658483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0357614
• LogD (pH = 7.4): 2.0357614
• Log P: 2.0357614
• 摩尔折射率: 102.4703 cm^3
• 极化性: 39.473557 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7