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

• ChemBase编号: 769530
• 分子式: C23H23F2N3O4
• 平均质量: 443.4432264
• 单一同位素质量: 443.16566267
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C)F
• InChI: InChI=1S/C23H23F2N3O4/c1-14(32-13-15-5-3-2-4-6-15)20-23(31)28-10-9-27(12-19(28)21(29)26-20)22(30)17-11-16(24)7-8-18(17)25/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,26,29)/t14-,19-,20+/m1/s1
• InChIKey: ZIQXEEBWPDLICC-XMCHAPAWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,5-difluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,5-difluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.548108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7446525
• LogD (pH = 7.4): 1.741962
• Log P: 1.7446871
• 摩尔折射率: 111.4938 cm^3
• 极化性: 42.294495 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: 2.81
• LOG S: -2.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5