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

• ChemBase编号: 709296
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(cc1C)OC)C(C)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H27N3O3/c1-12(2)15-8-14(13(3)7-17(15)25-4)10-21-5-6-22-16(11-21)19(24)20-9-18(22)23/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,24)
• InChIKey: PVKINIKFLHHOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(5-isopropyl-4-methoxy-2-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.193509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10127449
• LogD (pH = 7.4): 1.2549413
• Log P: 1.3974179
• 摩尔折射率: 96.6069 cm^3
• 极化性: 37.280003 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4