8-[(6-chloro-2H-chromen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 611485
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: N12C(C(=O)NCC1=O)CN(CC1=Cc3c(OC1)ccc(c3)Cl)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-13-1-2-15-12(6-13)5-11(10-24-15)8-20-3-4-21-14(9-20)17(23)19-7-16(21)22/h1-2,5-6,14H,3-4,7-10H2,(H,19,23)
• InChIKey: KORJDQZFOQXHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-2H-chromen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(6-chloro-2H-chromen-3-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(6-chloro-2H-chromen-3-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.801664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5881314
• LogD (pH = 7.4): 0.295375
• Log P: 0.33411485
• 摩尔折射率: 90.2937 cm^3
• 极化性: 34.762657 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2