4-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 856835
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CC(C1)CN(c1cc(C(=O)NCCO)ncc1)C)C(C)(C)C
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)22-12-13(9-16(22)24)11-21(4)14-5-6-19-15(10-14)17(25)20-7-8-23/h5-6,10,13,23H,7-9,11-12H2,1-4H3,(H,20,25)
• InChIKey: WEASCRXYHLVLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-[[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl](methyl)amino]-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.518749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24801537
• LogD (pH = 7.4): -0.18079902
• Log P: -0.17986366
• 摩尔折射率: 97.2255 cm^3
• 极化性: 36.632717 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7