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

• ChemBase编号: 756092
• 分子式: C23H22F3N3O4
• 平均质量: 461.4336896
• 单一同位素质量: 461.15624086
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-13(33-12-14-5-3-2-4-6-14)20-23(32)29-8-7-28(11-19(29)21(30)27-20)22(31)15-9-17(25)18(26)10-16(15)24/h2-6,9-10,13,19-20H,7-8,11-12H2,1H3,(H,27,30)/t13-,19-,20+/m1/s1
• InChIKey: QSDOWTUDWVFQIZ-GBLZOACLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-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: 8.990551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8872646
• LogD (pH = 7.4): 1.8776503
• Log P: 1.887389
• 摩尔折射率: 111.7102 cm^3
• 极化性: 42.0727 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: 2.89
• LOG S: -3.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5