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

• ChemBase编号: 685996
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-2-6-15-20(26)24-10-9-23(11-17(24)19(25)22-15)12-18-21-16(13-27-18)14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,2,6,9-12H2,1H3,(H,22,25)/t15-,17+/m0/s1
• InChIKey: JOWDWPICOAOKPJ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.997945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5836763
• LogD (pH = 7.4): 2.0852296
• Log P: 2.0975487
• 摩尔折射率: 103.8302 cm^3
• 极化性: 41.7917 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: 3.08
• LOG S: -1.45
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3