(3R,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 674483
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C16H22ClN3O2S/c1-10(2)7-12-16(22)20-6-5-19(9-13(20)15(21)18-12)8-11-3-4-14(17)23-11/h3-4,10,12-13H,5-9H2,1-2H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: MFZMLCTUDOKQCO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-[(5-chloro-2-thienyl)methyl]-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.423253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6921312
• LogD (pH = 7.4): 2.2855527
• Log P: 2.302455
• 摩尔折射率: 89.9338 cm^3
• 极化性: 35.554047 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: 3.43
• LOG S: -1.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3