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

• ChemBase编号: 621616
• 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)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-27-22(14-19-8-4-2-5-9-19)25(32)29-13-12-28(18-23(29)24(27)31)16-20-15-26-30(17-20)21-10-6-3-7-11-21/h2-11,15,17,22-23H,12-14,16,18H2,1H3/t22-,23+/m0/s1
• InChIKey: RJXUMRYVWQBMJT-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-2-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-2-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-2-methyl-8-[(1-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: 17.610012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3985522
• LogD (pH = 7.4): 2.2916503
• Log P: 2.3312438
• 摩尔折射率: 123.283 cm^3
• 极化性: 47.89987 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 3.79
• LOG S: -1.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5