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

• ChemBase编号: 627895
• 分子式: C21H19F2N3O3
• 平均质量: 399.3906664
• 单一同位素质量: 399.13944792
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C21H19F2N3O3/c22-15-8-4-7-14(18(15)23)20(28)25-9-10-26-17(12-25)19(27)24-16(21(26)29)11-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2,(H,24,27)/t16-,17+/m0/s1
• InChIKey: PTGMPFBJZSGLAM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6637272
• LogD (pH = 7.4): 1.6620468
• Log P: 1.6637487
• 摩尔折射率: 100.7865 cm^3
• 极化性: 37.902462 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: 2.19
• LOG S: -2.49
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3