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

• ChemBase编号: 566509
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-5-4-6-15(11-14)12-22-9-10-23-17(13-22)18(24)21-16(19(23)25)7-2-3-8-20/h4-6,11,16-17H,2-3,7-10,12-13,20H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: VHYSYSHOZYTSCH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.593094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.943728
• LogD (pH = 7.4): -2.053237
• Log P: 0.5851236
• 摩尔折射率: 97.759 cm^3
• 极化性: 38.201004 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: 1.77
• LOG S: 0.5
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6