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

• ChemBase编号: 552717
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H25N7O2/c1-27-11-16(20(26-27)15-5-3-2-4-6-15)12-28-7-8-29-19(13-28)21(30)25-18(22(29)31)9-17-10-23-14-24-17/h2-6,10-11,14,18-19H,7-9,12-13H2,1H3,(H,23,24)(H,25,30)/t18-,19+/m0/s1
• InChIKey: ZNXQNMQGXAOMPY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-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-(1H-imidazol-4-ylmethyl)-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-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: 10.955132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9021205
• LogD (pH = 7.4): 0.1967569
• Log P: 0.39403832
• 摩尔折射率: 126.0692 cm^3
• 极化性: 45.309456 Å^3
• 极化表面积: 99.15 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.0
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5