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

• ChemBase编号: 565035
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C12N(C(=O)CNC1=O)CCN(c1nc(C3CCCC3)ccn1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H21N5O2/c22-14-9-18-15(23)13-10-20(7-8-21(13)14)16-17-6-5-12(19-16)11-3-1-2-4-11/h5-6,11,13H,1-4,7-10H2,(H,18,23)
• InChIKey: QQMZJRJSXWTQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51035416
• LogD (pH = 7.4): 0.5186575
• Log P: 0.518885
• 摩尔折射率: 84.6006 cm^3
• 极化性: 31.983713 Å^3
• 极化表面积: 78.43 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: 0.05
• LOG S: -2.85
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2