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

• ChemBase编号: 543399
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-13-18(25)22-8-7-21(12-16(22)17(24)20-13)10-14-9-19-23(11-14)15-5-3-2-4-6-15/h2-6,9,11,13,16H,7-8,10,12H2,1H3,(H,20,24)/t13-,16+/m0/s1
• InChIKey: DMDSQARLNDRUHK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-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-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-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: 10.975414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42531505
• LogD (pH = 7.4): 0.41677216
• Log P: 0.4512413
• 摩尔折射率: 93.7673 cm^3
• 极化性: 36.464172 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -0.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3