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

• ChemBase编号: 426126
• 分子式: C26H28FN5O3
• 平均质量: 477.5306232
• 单一同位素质量: 477.217618
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cn(nc1)c1ccc(cc1)F)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C26H28FN5O3/c1-18(35-17-19-5-3-2-4-6-19)24-26(34)31-12-11-30(16-23(31)25(33)29-24)14-20-13-28-32(15-20)22-9-7-21(27)8-10-22/h2-10,13,15,18,23-24H,11-12,14,16-17H2,1H3,(H,29,33)/t18-,23-,24+/m1/s1
• InChIKey: BBEIUGXIGUUDNP-QFWMQHCXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-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: 10.694694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4838638
• LogD (pH = 7.4): 2.2991354
• Log P: 2.331208
• 摩尔折射率: 129.31 cm^3
• 极化性: 50.09532 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: 3.93
• LOG S: -2.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7