2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase编号: 452327
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2n(ccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C18H22N4O/c23-18(22-12-11-20-10-4-6-16(20)14-22)17(21-8-1-2-9-21)15-5-3-7-19-13-15/h3-7,10,13,17H,1-2,8-9,11-12,14H2
• InChIKey: LPCDAYAXHQBSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• 别名: 2-[3-pyridinyl(1-pyrrolidinyl)acetyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72472787
• LogD (pH = 7.4): 0.8877363
• Log P: 1.2096262
• 摩尔折射率: 89.6069 cm^3
• 极化性: 34.57325 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3