N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide

• ChemBase编号: 840360
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CC(C1)CN(C(=O)CCC(=O)NC1CCCC1)C)C(C)(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H33N3O3/c1-19(2,3)22-13-14(11-18(22)25)12-21(4)17(24)10-9-16(23)20-15-7-5-6-8-15/h14-15H,5-13H2,1-4H3,(H,20,23)
• InChIKey: XRXDYLGGQUVCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.6014185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19981602
• LogD (pH = 7.4): 0.19981629
• Log P: 0.19981629
• 摩尔折射率: 97.2851 cm^3
• 极化性: 37.91052 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7