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

• ChemBase编号: 529973
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-12(2)15-17(23)21-10-9-20(11-14(21)16(22)19-15)18(24)25-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,19,22)/t12-,14+,15-/m0/s1
• InChIKey: JUZADQTYWLGMIK-CFVMTHIKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.49
• LOG S: -1.88
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 90.062 cm^3
• 极化性: 35.314583 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.982532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4771563
• LogD (pH = 7.4): 1.4770569
• Log P: 1.4771575