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

• ChemBase编号: 421325
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)Oc1ccccc1
• InChI: InChI=1S/C23H22N4O4/c28-21-20-14-26(23(30)31-16-6-2-1-3-7-16)10-11-27(20)22(29)19(25-21)12-15-13-24-18-9-5-4-8-17(15)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,28)/t19-,20+/m0/s1
• InChIKey: VIJDWSCDZCQPCR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: phenyl (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: 11.009328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9001808
• LogD (pH = 7.4): 1.9000874
• Log P: 1.900182
• 摩尔折射率: 112.1709 cm^3
• 极化性: 44.538097 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: 2.44
• LOG S: -3.35
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4