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

• ChemBase编号: 581667
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C19H27FN4O2/c1-13-5-6-15(20)14(10-13)11-23-8-9-24-17(12-23)18(25)22-16(19(24)26)4-2-3-7-21/h5-6,10,16-17H,2-4,7-9,11-12,21H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: ZGEIQWPTADRKEZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(4-aminobutyl)-8-[(2-fluoro-5-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(4-aminobutyl)-8-[(2-fluoro-5-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-aminobutyl)-8-(2-fluoro-5-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.961395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9983935
• LogD (pH = 7.4): -1.7336903
• Log P: 0.48772955
• 摩尔折射率: 97.9754 cm^3
• 极化性: 37.880814 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: 0.13
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6