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

• ChemBase编号: 456560
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N12C(C(=O)NCC1=O)CN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-20-13-22-21(26)19-15-23(11-12-24(19)20)14-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,22,26)
• InChIKey: WWDFBBIRYYDZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.578064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9234254
• LogD (pH = 7.4): 0.84478796
• Log P: 1.5840966
• 摩尔折射率: 100.2333 cm^3
• 极化性: 38.902966 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4