(3S,9aR)-3-(propan-2-yl)-8-(pyridin-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 432730
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(CC2)Cc1ncccc1
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C16H22N4O2/c1-11(2)14-16(22)20-8-7-19(10-13(20)15(21)18-14)9-12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: NZJKJOCCWJTBMK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(propan-2-yl)-8-(pyridin-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-isopropyl-8-(pyridin-2-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isopropyl-8-(2-pyridinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.082265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29051316
• LogD (pH = 7.4): 0.108206145
• Log P: 0.116717495
• 摩尔折射率: 81.7221 cm^3
• 极化性: 32.181774 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: 0.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2