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

• ChemBase编号: 788471
• 分子式: C23H19F3N4O3
• 平均质量: 456.4171696
• 单一同位素质量: 456.14092515
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H19F3N4O3/c24-15-9-17(26)16(25)8-14(15)22(32)29-5-6-30-20(11-29)21(31)28-19(23(30)33)7-12-10-27-18-4-2-1-3-13(12)18/h1-4,8-10,19-20,27H,5-7,11H2,(H,28,31)/t19-,20+/m0/s1
• InChIKey: SNRNQNKUQYGJDX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.322503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9051547
• LogD (pH = 7.4): 1.9006437
• Log P: 1.9052126
• 摩尔折射率: 112.0894 cm^3
• 极化性: 42.786392 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: 2.34
• LOG S: -3.67
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3