N-[1-(hydroxymethyl)cyclopentyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 638117
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C(=O)NC2(CO)CCCC2)C1)Cc1ccc(cc1)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O3/c1-14-4-6-15(7-5-14)11-21-12-16(10-17(21)23)18(24)20-19(13-22)8-2-3-9-19/h4-7,16,22H,2-3,8-13H2,1H3,(H,20,24)
• InChIKey: BMNKXMRCLVBUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.94504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.265715
• LogD (pH = 7.4): 1.2657151
• Log P: 1.2657152
• 摩尔折射率: 92.2083 cm^3
• 极化性: 35.77312 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5