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

• ChemBase编号: 358187
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C22H20F3N3O4/c23-15-9-17(25)16(24)8-14(15)21(30)27-6-7-28-19(10-27)20(29)26-18(22(28)31)12-32-11-13-4-2-1-3-5-13/h1-5,8-9,18-19H,6-7,10-12H2,(H,26,29)/t18-,19+/m0/s1
• InChIKey: DNNXLBWTVHKLAL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-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: 8.949885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4706774
• LogD (pH = 7.4): 1.460134
• Log P: 1.470814
• 摩尔折射率: 107.2914 cm^3
• 极化性: 40.257275 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: 2.58
• LOG S: -3.15
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5