8-(5-oxo-5-phenylpentanoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 506561
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-15(13-5-2-1-3-6-13)7-4-8-16(23)20-9-10-21-14(12-20)18(25)19-11-17(21)24/h1-3,5-6,14H,4,7-12H2,(H,19,25)
• InChIKey: OFZVRMSUHHQVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-oxo-5-phenylpentanoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-oxo-5-phenylpentanoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(5-oxo-5-phenylpentanoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.137627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67725074
• LogD (pH = 7.4): -0.6773201
• Log P: -0.6772497
• 摩尔折射率: 89.8817 cm^3
• 极化性: 34.704765 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.31
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5