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

• ChemBase编号: 612213
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cn(nc1)c1c(OC)cccc1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C27H31N5O4/c1-19(36-18-20-8-4-3-5-9-20)25-27(34)31-13-12-30(17-23(31)26(33)29-25)15-21-14-28-32(16-21)22-10-6-7-11-24(22)35-2/h3-11,14,16,19,23,25H,12-13,15,17-18H2,1-2H3,(H,29,33)/t19-,23-,25+/m1/s1
• InChIKey: NWQRUERRMAKIFV-NIDLKEISSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(2-methoxyphenyl)-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-(2-methoxyphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(2-methoxyphenyl)-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: 10.6742735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2050273
• LogD (pH = 7.4): 2.000492
• Log P: 2.0308347
• 摩尔折射率: 135.5568 cm^3
• 极化性: 52.952236 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.84
• LOG S: -2.5
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7