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

• ChemBase编号: 819607
• 分子式: C15H15F2N3O4
• 平均质量: 339.2941064
• 单一同位素质量: 339.10306242
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C15H15F2N3O4/c16-8-1-2-10(17)9(5-8)14(23)19-3-4-20-12(6-19)13(22)18-11(7-21)15(20)24/h1-2,5,11-12,21H,3-4,6-7H2,(H,18,22)/t11-,12-/m1/s1
• InChIKey: AYNMYLJEWAFQGJ-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.180965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0395678
• LogD (pH = 7.4): -1.0458009
• Log P: -1.0394876
• 摩尔折射率: 77.7112 cm^3
• 极化性: 29.16769 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -0.83
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2