(3R,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 644306
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-10-3-4-12(7-13(10)17)8-19-5-6-20-14(9-19)15(21)18-11(2)16(20)22/h3-4,7,11,14H,5-6,8-9H2,1-2H3,(H,18,21)/t11-,14-/m1/s1
• InChIKey: LCHCEZIOHDFYSP-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-(3-fluoro-4-methylbenzyl)-3-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.520876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08839105
• LogD (pH = 7.4): 0.9815817
• Log P: 1.0215461
• 摩尔折射率: 80.6632 cm^3
• 极化性: 30.852839 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -0.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2