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

• ChemBase编号: 516121
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H23FN4O3/c1-14-6-7-15(10-18(14)25)23(31)28-8-9-29-21(13-28)22(30)27-20(24(29)32)11-16-12-26-19-5-3-2-4-17(16)19/h2-7,10,12,20-21,26H,8-9,11,13H2,1H3,(H,27,30)/t20-,21+/m0/s1
• InChIKey: VTDSEXJNOKNZPL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3-fluoro-4-methylbenzoyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3-fluoro-4-methylbenzoyl)-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-fluoro-4-methylbenzoyl)-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: 10.446042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1332257
• LogD (pH = 7.4): 2.1328843
• Log P: 2.1332302
• 摩尔折射率: 116.6978 cm^3
• 极化性: 45.082134 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: 2.58
• LOG S: -3.54
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3