(3S,9aR)-8-(4-ethylbenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 438606
• 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](O)C)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](O)C
• InChI: InChI=1S/C18H23N3O4/c1-3-12-4-6-13(7-5-12)17(24)20-8-9-21-14(10-20)16(23)19-15(11(2)22)18(21)25/h4-7,11,14-15,22H,3,8-10H2,1-2H3,(H,19,23)/t11-,14-,15+/m1/s1
• InChIKey: RHJPEHWFZKWNJF-DFBGVHRSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(4-ethylbenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(4-ethylbenzoyl)-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-ethylbenzoyl)-3-[(1R)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.552194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049670067
• LogD (pH = 7.4): 0.04940266
• Log P: 0.049673583
• 摩尔折射率: 91.3394 cm^3
• 极化性: 34.980457 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.27
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2