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

• ChemBase编号: 576025
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-2-6-16-20(26)24-12-11-23(13-17(24)19(25)22-16)21(27)28-18-10-5-8-14-7-3-4-9-15(14)18/h3-5,7-10,16-17H,2,6,11-13H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: LLPBENPGPVUJNV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.040839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1016603
• LogD (pH = 7.4): 2.1015735
• Log P: 2.1016614
• 摩尔折射率: 102.0406 cm^3
• 极化性: 40.930588 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.26
• LOG S: -2.51
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2