(3S,9aR)-3-benzyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 430695
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: Cn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-28-15-20(23(27-28)19-10-6-3-7-11-19)16-29-12-13-30-22(17-29)24(31)26-21(25(30)32)14-18-8-4-2-5-9-18/h2-11,15,21-22H,12-14,16-17H2,1H3,(H,26,31)/t21-,22+/m0/s1
• InChIKey: ZSFACKUBOLRVGW-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.2030325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9688305
• LogD (pH = 7.4): 2.3357494
• Log P: 2.4826849
• 摩尔折射率: 133.6922 cm^3
• 极化性: 48.503693 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5