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

• ChemBase编号: 652530
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H26FN3O4/c1-15-8-9-18(12-19(15)25)23(30)27-10-11-28-20(13-27)22(29)26-21(24(28)31)16(2)32-14-17-6-4-3-5-7-17/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3,(H,26,29)/t16-,20-,21+/m1/s1
• InChIKey: XAVYPAFIJDIPLW-HBGVWJBISA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(3-fluoro-4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(3-fluoro-4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(3-fluoro-4-methylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.099563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1153967
• LogD (pH = 7.4): 2.1146388
• Log P: 2.1154065
• 摩尔折射率: 116.3186 cm^3
• 极化性: 44.304245 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.14
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5