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

• ChemBase编号: 570426
• 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)CC(C)C)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-14(2)10-16-21(27)25-9-8-24(11-18(25)20(26)23-16)12-19-22-17(13-28-19)15-6-4-3-5-7-15/h3-7,13-14,16,18H,8-12H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: OJHPDDQPMURILD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isobutyl-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: 11.049838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8706957
• LogD (pH = 7.4): 2.3722603
• Log P: 2.384568
• 摩尔折射率: 108.3788 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: -2.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4