1,6-dimethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 388879
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12n(c(cc1)C)CCN(C2C)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C19H26N2O3/c1-13-6-8-16-14(2)20(10-11-21(13)16)12-15-7-9-17(22-3)19(24-5)18(15)23-4/h6-9,14H,10-12H2,1-5H3
• InChIKey: PWNSHNRHYRESDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 1,6-dimethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 1,6-dimethyl-2-(2,3,4-trimethoxybenzyl)-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): 1.8415565
• LogD (pH = 7.4): 2.7883587
• Log P: 2.8342745
• 摩尔折射率: 95.7354 cm^3
• 极化性: 36.86585 Å^3
• 极化表面积: 35.86 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.09
• 极化表面积: 35.86 Å^2
• 可自由旋转的化学键: 2