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

• ChemBase编号: 608865
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)Cc2n(ccc2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCn2c(C1)ccc2)c1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3O/c1-19(2)16(13-5-3-6-14(18)11-13)17(22)21-10-9-20-8-4-7-15(20)12-21/h3-8,11,16H,9-10,12H2,1-2H3
• InChIKey: SLCFIXATOUWKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• 别名: 2-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6999261
• LogD (pH = 7.4): 2.031556
• Log P: 2.1642032
• 摩尔折射率: 84.4392 cm^3
• 极化性: 32.1725 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.35
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3