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

• ChemBase编号: 543028
• 分子式: C21H19ClFN3O4
• 平均质量: 431.8446632
• 单一同位素质量: 431.104812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClFN3O4/c22-14-3-1-13(2-4-14)11-17-20(28)26-10-9-25(12-18(26)19(27)24-17)21(29)30-16-7-5-15(23)6-8-16/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: AOUCYEPAHNPXLC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorophenyl (7S,9aR)-7-[(4-chlorophenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-fluorophenyl (7S,9aR)-7-[(4-chlorophenyl)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-fluorophenyl (7S,9aR)-7-(4-chlorobenzyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.841363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.548149
• LogD (pH = 7.4): 2.5467768
• Log P: 2.5481665
• 摩尔折射率: 106.1056 cm^3
• 极化性: 41.003605 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: 3.45
• LOG S: -3.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4