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

• ChemBase编号: 742142
• 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(c(F)ccc1)F)CC2
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc(c1F)F)OCc1ccccc1
• InChI: InChI=1S/C23H23F2N3O4/c1-14(32-13-15-6-3-2-4-7-15)20-23(31)28-11-10-27(12-18(28)21(29)26-20)22(30)16-8-5-9-17(24)19(16)25/h2-9,14,18,20H,10-13H2,1H3,(H,26,29)/t14-,18-,20+/m1/s1
• InChIKey: GQEZRUOAWAOBMZ-DJKXOVBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7446526
• LogD (pH = 7.4): 1.7419689
• Log P: 1.7446871
• 摩尔折射率: 111.4938 cm^3
• 极化性: 42.291996 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: 2.74
• LOG S: -2.92
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5