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

• ChemBase编号: 829808
• 分子式: C21H18ClF2N3O3
• 平均质量: 433.8357264
• 单一同位素质量: 433.10047557
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H18ClF2N3O3/c22-13-3-1-12(2-4-13)9-17-21(30)27-8-7-26(11-18(27)19(28)25-17)20(29)15-10-14(23)5-6-16(15)24/h1-6,10,17-18H,7-9,11H2,(H,25,28)/t17-,18+/m0/s1
• InChIKey: WETKLWWKOZDNCA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.171838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2677114
• LogD (pH = 7.4): 2.2613473
• Log P: 2.2677934
• 摩尔折射率: 105.5913 cm^3
• 极化性: 39.847153 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: 2.98
• LOG S: -3.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3