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

• ChemBase编号: 644554
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-15(2)19-21(28)25-10-9-24(14-18(25)20(27)23-19)12-16-11-22-26(13-16)17-7-5-4-6-8-17/h4-8,11,13,15,18-19H,3,9-10,12,14H2,1-2H3,(H,23,27)/t15-,18+,19-/m0/s1
• InChIKey: YWDLLGJUNWMKOR-IPELMVKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-8-[(1-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-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: 11.068146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9067496
• LogD (pH = 7.4): 1.7488592
• Log P: 1.7833052
• 摩尔折射率: 107.3639 cm^3
• 极化性: 41.985714 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: 3.09
• LOG S: -1.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4