2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 518779
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H20N2O3/c1-12-14-4-3-5-18(14)6-7-19(12)10-13-8-16-17(22-11-21-16)9-15(13)20-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: UFWKYKPARZTDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7330999
• LogD (pH = 7.4): 2.542009
• Log P: 2.5732894
• 摩尔折射率: 83.4262 cm^3
• 极化性: 32.528557 Å^3
• 极化表面积: 35.86 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.91
• 极化表面积: 35.86 Å^2
• 可自由旋转的化学键: 3