1-[2-(dimethylamino)ethyl]-N-[(4-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 454194
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2nccc(c2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1nccc(c1)C)C
• InChI: InChI=1S/C16H24N4O2/c1-12-4-5-17-14(8-12)10-18-16(22)13-9-15(21)20(11-13)7-6-19(2)3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,18,22)
• InChIKey: GWMRSWYBCTXEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(4-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(4-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(4-methyl-2-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.38859
• LogD (pH = 7.4): -1.5408971
• Log P: -0.44020933
• 摩尔折射率: 84.9532 cm^3
• 极化性: 32.827724 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -0.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6