8-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 522163
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N1C(c2n(ccc2)CC1)CC)c1c2c(nc3c1CCC3)onc2C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C20H22N4O2/c1-3-15-16-8-5-9-23(16)10-11-24(15)20(25)18-13-6-4-7-14(13)21-19-17(18)12(2)22-26-19/h5,8-9,15H,3-4,6-7,10-11H2,1-2H3
• InChIKey: AKTLTQHVPKURID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 8-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5330281
• LogD (pH = 7.4): 2.5330298
• Log P: 2.5330298
• 摩尔折射率: 98.6635 cm^3
• 极化性: 37.29811 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2