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

• ChemBase编号: 753675
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-2-12-15(21)19-9-8-18(10-13(19)14(20)17-12)16(22)23-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,20)/t12-,13+/m0/s1
• InChIKey: LXMIYIIZCUQTHT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6676145
• LogD (pH = 7.4): 0.667496
• Log P: 0.667616
• 摩尔折射率: 80.9894 cm^3
• 极化性: 31.652008 Å^3
• 极化表面积: 78.95 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: 1.56
• LOG S: -1.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2