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

• ChemBase编号: 603409
• 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)OCc1ccccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19N3O5/c20-9-12-15(22)19-7-6-18(8-13(19)14(21)17-12)16(23)24-10-11-4-2-1-3-5-11/h1-5,12-13,20H,6-10H2,(H,17,21)/t12-,13+/m0/s1
• InChIKey: ODIIMNNVRPGRIP-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8353051
• LogD (pH = 7.4): -0.8355714
• Log P: -0.8353017
• 摩尔折射率: 82.8441 cm^3
• 极化性: 32.336777 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.42
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4