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

• ChemBase编号: 534851
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H28N4O2/c1-16-7-8-18(17(2)11-16)14-28-9-10-29-23(15-28)24(30)27-22(25(29)31)12-19-13-26-21-6-4-3-5-20(19)21/h3-8,11,13,22-23,26H,9-10,12,14-15H2,1-2H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: LKWQBUPSPKGWEX-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(2,4-dimethylphenyl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(2,4-dimethylphenyl)methyl]-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2,4-dimethylbenzyl)-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: 11.385411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3482727
• LogD (pH = 7.4): 2.8931353
• Log P: 3.147354
• 摩尔折射率: 121.1935 cm^3
• 极化性: 47.725086 Å^3
• 极化表面积: 68.44 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: 3.93
• LOG S: -2.45
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4