1-tert-butyl-N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 496388
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-20(2,3)24-9-8-15(12-24)19(26)22-16-10-18(25)23(13-16)11-14-6-4-5-7-17(14)21/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,26)
• InChIKey: MHQSKMPKHWAOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9772475
• LogD (pH = 7.4): 2.9772475
• Log P: 2.9772475
• 摩尔折射率: 103.0124 cm^3
• 极化性: 39.316 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.15
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5