2-benzyl 5-methyl 5-amino-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride

• ChemBase编号: 280889
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)OCc2ccccc2)CC2=C(C1)CC(C(=O)OC)(C2)N.Cl
• Canonical SMILES: COC(=O)C1(N)CC2=C(C1)CN(C2)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C17H20N2O4.ClH/c1-22-15(20)17(18)7-13-9-19(10-14(13)8-17)16(21)23-11-12-5-3-2-4-6-12;/h2-6H,7-11,18H2,1H3;1H
• InChIKey: ADRNOKPBQAVIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl 5-methyl 5-amino-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride
• IUPAC传统名: 2-benzyl 5-methyl 5-amino-1H,3H,4H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride
• 别名: 2-benzyl 5-methyl 5-amino-3,4,5,6-tetrahydrocyclopenta[c]pyrrole-2,5(1H)-dicarboxylate hydrochloride

登记号

• MDL号: MFCD09971748
• PubChem SID: 180666420
• PubChem CID: 43810897

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83994174
• LogD (pH = 7.4): 0.6887848
• Log P: 0.9425083
• 摩尔折射率: 84.4284 cm^3
• 极化性: 33.092678 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.908

产品相关信息

• 纯度: 95%