2-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 679730
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N12C(CN(Cc3cc(c(cc3C)OCC)C(C)C)CC1)CN(CC2)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C21H35N3O/c1-6-25-21-11-17(4)18(12-20(21)16(2)3)13-23-8-10-24-9-7-22(5)14-19(24)15-23/h11-12,16,19H,6-10,13-15H2,1-5H3
• InChIKey: NTLQZRUNZJFPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-(4-ethoxy-5-isopropyl-2-methylbenzyl)-8-methyloctahydro-2H-pyrazino[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): -0.27377445
• LogD (pH = 7.4): 2.0056229
• Log P: 3.626216
• 摩尔折射率: 106.8149 cm^3
• 极化性: 41.624817 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.03
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5