(3S,9aR)-8-(3,5-difluorobenzoyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 449043
• 分子式: C23H20F2N4O3
• 平均质量: 438.4267064
• 单一同位素质量: 438.15034696
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H20F2N4O3/c24-15-7-13(8-16(25)10-15)22(31)28-5-6-29-20(12-28)21(30)27-19(23(29)32)9-14-11-26-18-4-2-1-3-17(14)18/h1-4,7-8,10-11,19-20,26H,5-6,9,12H2,(H,27,30)/t19-,20+/m0/s1
• InChIKey: NYJQGWIMNDMKDY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,5-difluorobenzoyl)-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: 9.877512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7624946
• LogD (pH = 7.4): 1.7612317
• Log P: 1.7625107
• 摩尔折射率: 111.873 cm^3
• 极化性: 43.035244 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.45
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3