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

• ChemBase编号: 324992
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-2-15-19(25)23-11-10-22(12-16(23)18(24)21-15)20(26)27-17-9-5-7-13-6-3-4-8-14(13)17/h3-9,15-16H,2,10-12H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: FOXYUWLBVRWLGP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.991726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6570915
• LogD (pH = 7.4): 1.6569942
• Log P: 1.6570928
• 摩尔折射率: 97.4396 cm^3
• 极化性: 39.09122 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: 2.73
• LOG S: -2.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2