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

• ChemBase编号: 604083
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O5/c1-10-3-5-12(6-4-10)25-17(24)19-7-8-20-13(9-19)15(22)18-14(11(2)21)16(20)23/h3-6,11,13-14,21H,7-9H2,1-2H3,(H,18,22)/t11-,13-,14+/m1/s1
• InChIKey: IBYUHLZYVLXCRG-BNOWGMLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.506712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.028176276
• LogD (pH = 7.4): 0.02787925
• Log P: 0.028180065
• 摩尔折射率: 87.4691 cm^3
• 极化性: 34.073124 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: 0.89
• LOG S: -1.56
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3