1-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 767505
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H23N3O2/c1-3-15-16-7-5-10-19(16)12-13-21(15)18(23)9-11-20-14(2)6-4-8-17(20)22/h4-8,10,15H,3,9,11-13H2,1-2H3
• InChIKey: LJDNJMPLRQNFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.513623
• LogD (pH = 7.4): 1.5136231
• Log P: 1.5136231
• 摩尔折射率: 92.2801 cm^3
• 极化性: 34.289967 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.88
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 4