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

• ChemBase编号: 441443
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-16-7-6-15(10-17(16)23)12-25-8-9-26-19(13-25)20(27)24-18(21(26)28)11-14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: GNONVSHPEPATFC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8646865
• LogD (pH = 7.4): 2.2965114
• Log P: 2.307153
• 摩尔折射率: 100.4574 cm^3
• 极化性: 38.34641 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4