8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 632655
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(cc1)OCC=C(C)C)OC)CC2
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C20H27N3O4/c1-14(2)6-9-27-17-5-4-15(10-18(17)26-3)12-22-7-8-23-16(13-22)20(25)21-11-19(23)24/h4-6,10,16H,7-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: DUGLZILPHQWVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.891355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.124155946
• LogD (pH = 7.4): 0.79934096
• Log P: 0.84256214
• 摩尔折射率: 102.9563 cm^3
• 极化性: 39.719765 Å^3
• 极化表面积: 71.11 Å^2