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

• ChemBase编号: 720205
• 分子式: C23H21FN4O4
• 平均质量: 436.4356432
• 单一同位素质量: 436.15468339
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O4/c24-15-5-7-16(8-6-15)32-23(31)27-9-10-28-20(13-27)21(29)26-19(22(28)30)11-14-12-25-18-4-2-1-3-17(14)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1
• InChIKey: WQQWHPZAZIOYLA-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.72
• LOG S: -3.71
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 112.3873 cm^3
• 极化性: 44.227978 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
• Acid pKa: 10.586119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0428808
• LogD (pH = 7.4): 2.0426333
• Log P: 2.0428839