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

• ChemBase编号: 420011
• 分子式: C24H21F3N4O3
• 平均质量: 470.4437496
• 单一同位素质量: 470.15657521
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H21F3N4O3/c25-24(26,27)16-7-5-14(6-8-16)22(33)30-9-10-31-20(13-30)21(32)29-19(23(31)34)11-15-12-28-18-4-2-1-3-17(15)18/h1-8,12,19-20,28H,9-11,13H2,(H,29,32)/t19-,20+/m0/s1
• InChIKey: UEPMWAPDQQWWFO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.187483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3549473
• LogD (pH = 7.4): 2.3543282
• Log P: 2.3549552
• 摩尔折射率: 117.4139 cm^3
• 极化性: 44.698425 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.15
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3