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

• ChemBase编号: 625858
• 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(CC2)CCc1ccccc1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c20-10-5-4-8-16-19(25)23-13-12-22(14-17(23)18(24)21-16)11-9-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14,20H2,(H,21,24)/t16-,17+/m0/s1
• InChIKey: QIBYLBVUKWUIBF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.571637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.363105
• LogD (pH = 7.4): -2.363137
• Log P: 0.35576832
• 摩尔折射率: 97.4728 cm^3
• 极化性: 38.204033 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: 0.65
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7