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

• ChemBase编号: 863596
• 分子式: C22H22ClN3O4S
• 平均质量: 459.94578
• 单一同位素质量: 459.10195488
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O4S/c23-16-6-8-17(9-7-16)30-22(29)25-10-11-26-19(12-25)20(27)24-18(21(26)28)14-31-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: XKBAULVRODGXCN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenyl (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-chlorophenyl (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-chlorophenyl (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: 10.503128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8053908
• LogD (pH = 7.4): 2.8050914
• Log P: 2.8053946
• 摩尔折射率: 118.3093 cm^3
• 极化性: 46.157967 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: 4.25
• LOG S: -4.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6