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

• ChemBase编号: 515827
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O4/c1-15(31-14-16-5-3-2-4-6-16)20-23(30)27-12-11-26(13-19(27)21(28)25-20)22(29)17-7-9-18(24)10-8-17/h2-10,15,19-20H,11-14H2,1H3,(H,25,28)/t15-,19-,20+/m1/s1
• InChIKey: NIMNGGSKRPYURY-YSGRDPCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.124696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6019758
• LogD (pH = 7.4): 1.6012605
• Log P: 1.6019851
• 摩尔折射率: 111.2774 cm^3
• 极化性: 42.544678 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: 2.64
• LOG S: -2.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5