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

• ChemBase编号: 549172
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O3S/c23-17-15-12-21(19(25)16-7-4-10-26-16)8-9-22(15)18(24)14(20-17)11-13-5-2-1-3-6-13/h1-7,10,14-15H,8-9,11-12H2,(H,20,23)/t14-,15-/m1/s1
• InChIKey: HYUKOWWILNGPTB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7987175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2912242
• LogD (pH = 7.4): 1.2910726
• Log P: 1.2912263
• 摩尔折射率: 97.2436 cm^3
• 极化性: 37.167725 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3