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

• ChemBase编号: 588100
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-3-14(2)19-21(27)25-10-9-24(11-17(25)20(26)23-19)12-18-22-16(13-28-18)15-7-5-4-6-8-15/h4-8,13-14,17,19H,3,9-12H2,1-2H3,(H,23,26)/t14-,17+,19-/m0/s1
• InChIKey: GSOVMXGQDZRADN-YJLNNSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[(4-phenyl-1,3-thiazol-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.013713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9486494
• LogD (pH = 7.4): 2.4502063
• Log P: 2.4625216
• 摩尔折射率: 108.3018 cm^3
• 极化性: 43.632755 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -1.72
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4