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

• ChemBase编号: 425606
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-25-19(12-15-5-3-2-4-6-15)22(29)27-10-9-26(14-20(27)21(25)28)13-16-7-8-17(23)18(24)11-16/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20+/m0/s1
• InChIKey: KJFLXTDMXLRSSR-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0332549
• LogD (pH = 7.4): 2.519251
• Log P: 2.5308292
• 摩尔折射率: 105.3541 cm^3
• 极化性: 40.178005 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.95
• LOG S: -0.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4