(3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(4-fluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 711850
• 分子式: C21H19ClFN3O3
• 平均质量: 415.8452632
• 单一同位素质量: 415.10989738
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClFN3O3/c22-15-5-1-13(2-6-15)11-17-21(29)26-10-9-25(12-18(26)19(27)24-17)20(28)14-3-7-16(23)8-4-14/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: QXVNGQODNLOGFA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(4-fluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(4-fluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-chlorobenzyl)-8-(4-fluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.73257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.125069
• LogD (pH = 7.4): 2.123307
• Log P: 2.1250916
• 摩尔折射率: 105.3749 cm^3
• 极化性: 40.076843 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3