phenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 518671
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C15H17N3O5/c19-9-11-14(21)18-7-6-17(8-12(18)13(20)16-11)15(22)23-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,16,20)/t11-,12-/m1/s1
• InChIKey: UWKRMRGXFIAVNM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: phenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: phenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.44889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90182066
• LogD (pH = 7.4): -0.90216
• Log P: -0.90181637
• 摩尔折射率: 78.0091 cm^3
• 极化性: 30.496017 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.77
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3