(3R,9aR)-3-(propan-2-yl)-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 757314
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)C(C)C)c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-9(2)12-15(21)18-6-5-17(8-10(18)13(19)16-12)14(20)11-4-3-7-22-11/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,16,19)/t10-,12-/m1/s1
• InChIKey: OAACWDUETZEIRX-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(propan-2-yl)-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-isopropyl-8-(thiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isopropyl-8-(2-thienylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.785016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52239305
• LogD (pH = 7.4): 0.5222365
• Log P: 0.5223951
• 摩尔折射率: 81.6202 cm^3
• 极化性: 31.311195 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -0.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1