8-[(2-phenylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 547773
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c24-19-12-21-20(25)18-14-22(10-11-23(18)19)13-16-8-4-5-9-17(16)15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,25)
• InChIKey: AFQZHHHEFHGICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.615722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6893512
• LogD (pH = 7.4): 1.0009198
• Log P: 1.4438839
• 摩尔折射率: 96.0479 cm^3
• 极化性: 38.503433 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3