1-[2-(dimethylamino)ethyl]-5-oxo-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 718975
• 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)NCCc2cnccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C16H24N4O2/c1-19(2)8-9-20-12-14(10-15(20)21)16(22)18-7-5-13-4-3-6-17-11-13/h3-4,6,11,14H,5,7-10,12H2,1-2H3,(H,18,22)
• InChIKey: BOIHNRMAYFSTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6920085
• LogD (pH = 7.4): -1.8471085
• Log P: -0.74644136
• 摩尔折射率: 85.1892 cm^3
• 极化性: 32.905903 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.99
• LOG S: -0.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7