N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 758009
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(C(=O)NCc2c(nccc2)N(CC)CC)CN(C(=O)C1)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CC(=O)N(C1)C)CC
• InChI: InChI=1S/C16H24N4O2/c1-4-20(5-2)15-12(7-6-8-17-15)10-18-16(22)13-9-14(21)19(3)11-13/h6-8,13H,4-5,9-11H2,1-3H3,(H,18,22)
• InChIKey: KSIBXLUSJYBAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33948657
• LogD (pH = 7.4): 0.33765125
• Log P: 0.3623702
• 摩尔折射率: 86.6544 cm^3
• 极化性: 32.52323 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6