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

• ChemBase编号: 819023
• 分子式: C24H24F3N3O5
• 平均质量: 491.4596696
• 单一同位素质量: 491.16680554
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H24F3N3O5/c1-15(34-14-16-5-3-2-4-6-16)20-23(33)30-12-11-29(13-19(30)21(31)28-20)22(32)17-7-9-18(10-8-17)35-24(25,26)27/h2-10,15,19-20H,11-14H2,1H3,(H,28,31)/t15-,19-,20+/m1/s1
• InChIKey: DQSHMXVIMOALLX-YSGRDPCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5234165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8903909
• LogD (pH = 7.4): 2.8901052
• Log P: 2.8903947
• 摩尔折射率: 114.1313 cm^3
• 极化性: 44.736244 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.44
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6