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

• ChemBase编号: 478801
• 分子式: C26H25ClN6O2
• 平均质量: 488.9687
• 单一同位素质量: 488.17275175
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C26H25ClN6O2/c27-20-6-2-4-8-23(20)33-15-17(12-29-33)14-31-9-10-32-24(16-31)25(34)30-22(26(32)35)11-18-13-28-21-7-3-1-5-19(18)21/h1-8,12-13,15,22,24,28H,9-11,14,16H2,(H,30,34)/t22-,24+/m0/s1
• InChIKey: GMRDWJPZUXIPFX-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(2-chlorophenyl)-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-(2-chlorophenyl)pyrazol-4-yl]methyl}-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(2-chlorophenyl)-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: 10.788529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9757497
• LogD (pH = 7.4): 2.779378
• Log P: 2.8103743
• 摩尔折射率: 134.2776 cm^3
• 极化性: 53.131927 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: 3.95
• LOG S: -3.42
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5