2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid

• ChemBase编号: 336244
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2c(NCC(=O)O)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-15-16-8-5-9-20(16)10-11-21(15)18(24)13-6-3-4-7-14(13)19-12-17(22)23/h3-9,15,19H,2,10-12H2,1H3,(H,22,23)
• InChIKey: HUMYHQIQRQQZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)amino]acetic acid
• 别名: ({2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.891052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9727969
• LogD (pH = 7.4): -0.63008904
• Log P: 2.5876067
• 摩尔折射率: 92.3276 cm^3
• 极化性: 34.288662 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5