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

• ChemBase编号: 838439
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O5/c1-10-2-4-11(5-3-10)24-16(23)18-6-7-19-13(8-18)14(21)17-12(9-20)15(19)22/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13-/m1/s1
• InChIKey: SKRYSZPFCOWEGW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-methylphenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-methylphenyl (7R,9aR)-7-(hydroxymethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.466193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38839912
• LogD (pH = 7.4): -0.3887252
• Log P: -0.38839495
• 摩尔折射率: 83.0503 cm^3
• 极化性: 32.247135 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: 0.58
• LOG S: -1.29
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3