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

• ChemBase编号: 526501
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H23N5O2/c1-3-5-19-6-4-16-13(19)10-18-7-8-20-12(9-18)15(22)17(2)11-14(20)21/h4,6,12H,3,5,7-11H2,1-2H3
• InChIKey: ORKGXXCIHKXCOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.657701
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.536122
• LogD (pH = 7.4): -0.9432568
• Log P: -0.9219625
• 摩尔折射率: 82.2595 cm^3
• 极化性: 31.680567 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4