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

• ChemBase编号: 349669
• 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)Cc1ccncc1
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-11(2)14-16(22)20-8-7-19(10-13(20)15(21)18-14)9-12-3-5-17-6-4-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: HGFLNRYFVPZTQH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.073023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.042322
• LogD (pH = 7.4): -0.02094862
• Log P: 0.03524561
• 摩尔折射率: 82.2443 cm^3
• 极化性: 32.180702 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: 0.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2