phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 865505
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-23-18(14-16-8-4-2-5-9-16)21(27)25-13-12-24(15-19(25)20(23)26)22(28)29-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: GWFRMQIRAKBSBN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• 别名: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 17.28226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.025096
• LogD (pH = 7.4): 2.025096
• Log P: 2.025096
• 摩尔折射率: 105.9811 cm^3
• 极化性: 41.194633 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4