4-methylphenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 625636
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C24H24N4O4/c1-15-6-8-17(9-7-15)32-24(31)27-10-11-28-21(14-27)22(29)26-20(23(28)30)12-16-13-25-19-5-3-2-4-18(16)19/h2-9,13,20-21,25H,10-12,14H2,1H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: ZSJLQNNUBRNNOU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-methylphenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-methylphenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.022701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.413602
• LogD (pH = 7.4): 2.4135118
• Log P: 2.4136033
• 摩尔折射率: 117.2121 cm^3
• 极化性: 46.300785 Å^3
• 极化表面积: 94.74 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: 2
• Log P: 2.94
• LOG S: -3.88
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4