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

• ChemBase编号: 557799
• 分子式: C26H25FN6O2
• 平均质量: 472.5141032
• 单一同位素质量: 472.20230229
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C26H25FN6O2/c27-19-5-7-20(8-6-19)33-15-17(12-29-33)14-31-9-10-32-24(16-31)25(34)30-23(26(32)35)11-18-13-28-22-4-2-1-3-21(18)22/h1-8,12-13,15,23-24,28H,9-11,14,16H2,(H,30,34)/t23-,24+/m0/s1
• InChIKey: QPPZEESTLBNBCP-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.050821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.501688
• LogD (pH = 7.4): 2.3170738
• Log P: 2.3490317
• 摩尔折射率: 129.6892 cm^3
• 极化性: 50.903946 Å^3
• 极化表面积: 86.26 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: 2
• Log P: 3.38
• LOG S: -3.27
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5