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

• ChemBase编号: 685993
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C27H28N6O2/c1-18-6-8-21(9-7-18)33-16-19(13-29-33)15-31-10-11-32-25(17-31)26(34)30-24(27(32)35)12-20-14-28-23-5-3-2-4-22(20)23/h2-9,13-14,16,24-25,28H,10-12,15,17H2,1H3,(H,30,34)/t24-,25+/m0/s1
• InChIKey: PPIFOHRHTVKKRI-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[1-(4-methylphenyl)-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: 11.082467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.841105
• LogD (pH = 7.4): 2.685125
• Log P: 2.7197511
• 摩尔折射率: 134.514 cm^3
• 极化性: 53.032112 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: 3.54
• LOG S: -3.45
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5