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

• ChemBase编号: 789247
• 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)[C@@H](O)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C16H19N3O5/c1-10(20)13-15(22)19-8-7-18(9-12(19)14(21)17-13)16(23)24-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,17,21)/t10-,12+,13+/m0/s1
• InChIKey: REASGNCHTJFTFL-CYZMBNFOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.490058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48524526
• LogD (pH = 7.4): -0.4855539
• Log P: -0.48524132
• 摩尔折射率: 82.4279 cm^3
• 极化性: 32.320423 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: 0.39
• LOG S: -1.06
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3