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

• ChemBase编号: 438739
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1sccc1C
• InChI: InChI=1S/C17H26N4O2S/c1-12-5-9-24-15(12)11-20-7-8-21-14(10-20)16(22)19-13(17(21)23)4-2-3-6-18/h5,9,13-14H,2-4,6-8,10-11,18H2,1H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: ZCXIIGSLQFCRJM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2189307
• LogD (pH = 7.4): -2.2213674
• Log P: 0.4663112
• 摩尔折射率: 94.6489 cm^3
• 极化性: 36.871082 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: 1.37
• LOG S: 0.68
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6