2,2-dimethyl-6-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 523219
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)C2=CC(=O)CC(O2)(C)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C16H20N2O3/c1-11-13-5-4-6-17(13)7-8-18(11)15(20)14-9-12(19)10-16(2,3)21-14/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: TVNPKTKELSURTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.376253
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3518678
• LogD (pH = 7.4): 1.3518684
• Log P: 1.3518684
• 摩尔折射率: 80.285 cm^3
• 极化性: 30.418827 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.92
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 1