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

• ChemBase编号: 787341
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-2-14-19(25)23-9-8-22(10-16(23)18(24)21-14)11-17-20-15(12-26-17)13-6-4-3-5-7-13/h3-7,12,14,16H,2,8-11H2,1H3,(H,21,24)/t14-,16+/m0/s1
• InChIKey: FYWMWIYAQFKDBT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-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-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-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: 10.941266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1391073
• LogD (pH = 7.4): 1.6406468
• Log P: 1.6529801
• 摩尔折射率: 99.2292 cm^3
• 极化性: 39.95113 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.07
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3