3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 703047
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCN1CCCC1
• InChI: InChI=1S/C15H23N3O2/c1-13-5-4-6-15(20)18(13)11-7-14(19)16-8-12-17-9-2-3-10-17/h4-6H,2-3,7-12H2,1H3,(H,16,19)
• InChIKey: LAQAAQKCEWTTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.928154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9259462
• LogD (pH = 7.4): -1.186394
• Log P: -0.0012178373
• 摩尔折射率: 81.8241 cm^3
• 极化性: 30.362402 Å^3
• 极化表面积: 52.65 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: 0.05
• LOG S: -2.58
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6