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

• ChemBase编号: 711056
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C24H25FN4O2/c1-15-6-7-19(25)17(10-15)13-28-8-9-29-22(14-28)23(30)27-21(24(29)31)11-16-12-26-20-5-3-2-4-18(16)20/h2-7,10,12,21-22,26H,8-9,11,13-14H2,1H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: CMAWBWHYMCOXDH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(2-fluoro-5-methylphenyl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(2-fluoro-5-methylphenyl)methyl]-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2-fluoro-5-methylbenzyl)-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: 10.7795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9120995
• LogD (pH = 7.4): 2.74315
• Log P: 2.7766345
• 摩尔折射率: 116.3687 cm^3
• 极化性: 45.59167 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: 3.62
• LOG S: -2.58
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4