(3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 396352
• 分子式: C21H17ClF3N3O3
• 平均质量: 451.8261896
• 单一同位素质量: 451.09105376
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H17ClF3N3O3/c22-12-3-1-11(2-4-12)7-17-21(31)28-6-5-27(10-18(28)19(29)26-17)20(30)13-8-15(24)16(25)9-14(13)23/h1-4,8-9,17-18H,5-7,10H2,(H,26,29)/t17-,18+/m0/s1
• InChIKey: AKRJWQNSOGFHGX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-chlorobenzyl)-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 8.630384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4102104
• LogD (pH = 7.4): 2.3885722
• Log P: 2.4104953
• 摩尔折射率: 105.8077 cm^3
• 极化性: 39.64567 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: 3.06
• LOG S: -3.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3