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

• ChemBase编号: 314297
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O3/c26-20-8-4-5-9-22(20)31-14-19(12-27-31)13-29-10-11-30-23(15-29)24(32)28-21(25(30)33)17-34-16-18-6-2-1-3-7-18/h1-9,12,14,21,23H,10-11,13,15-17H2,(H,28,32)/t21-,23+/m0/s1
• InChIKey: ZJMPOCDPUXAETR-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-8-{[1-(2-fluorophenyl)-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: 10.383306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1095774
• LogD (pH = 7.4): 1.8856875
• Log P: 1.9146329
• 摩尔折射率: 124.8912 cm^3
• 极化性: 48.265736 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7