2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide

• ChemBase编号: 487135
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C18H25N5O3/c19-15(24)11-21-16-4-3-14(10-20-16)18(26)22-8-5-13(6-9-22)12-23-7-1-2-17(23)25/h3-4,10,13H,1-2,5-9,11-12H2,(H2,19,24)(H,20,21)
• InChIKey: WFDWPFCZCONWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• IUPAC传统名: 2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• 别名: N~2~-[5-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.02049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3741564
• LogD (pH = 7.4): -1.2683976
• Log P: -1.2668537
• 摩尔折射率: 98.6226 cm^3
• 极化性: 36.52472 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.41
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6