(3S,9aR)-3-[(2S)-butan-2-yl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 706706
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-4-11(2)15-17(22)20-8-7-19(10-14(20)16(21)18-15)9-13-6-5-12(3)23-13/h5-6,11,14-15H,4,7-10H2,1-3H3,(H,18,21)/t11-,14+,15-/m0/s1
• InChIKey: SUFBVEGNKZPYEV-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-8-[(5-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: 11.367739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.569951
• LogD (pH = 7.4): 2.0499477
• Log P: 2.256229
• 摩尔折射率: 90.9484 cm^3
• 极化性: 35.34529 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -0.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3