(3S,9aR)-8-(4-phenylbenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 687973
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-15(2)20-23(29)26-13-12-25(14-19(26)21(27)24-20)22(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: PJEMOZNFQXDWHK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(4-phenylbenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-isopropyl-8-(4-phenylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-biphenylylcarbonyl)-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.167199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2567382
• LogD (pH = 7.4): 2.2566733
• Log P: 2.2567391
• 摩尔折射率: 109.8665 cm^3
• 极化性: 43.477413 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.74
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2