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

• ChemBase编号: 366939
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O4S/c30-24-22-15-28(26(32)33-23-12-6-10-19-9-4-5-11-20(19)23)13-14-29(22)25(31)21(27-24)17-34-16-18-7-2-1-3-8-18/h1-12,21-22H,13-17H2,(H,27,30)/t21-,22+/m0/s1
• InChIKey: QTQJNSICLWTKAG-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.923113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1908252
• LogD (pH = 7.4): 3.1907113
• Log P: 3.1908267
• 摩尔折射率: 129.9547 cm^3
• 极化性: 51.74203 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6