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

• ChemBase编号: 839846
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C(=O)c1sccc1)C2
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C13H15N3O3S/c1-14-8-11(17)16-5-4-15(7-9(16)12(14)18)13(19)10-3-2-6-20-10/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m1/s1
• InChIKey: VKKXZOMSEYODMV-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.392357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7101883
• LogD (pH = 7.4): -0.7101883
• Log P: -0.7101883
• 摩尔折射率: 73.0274 cm^3
• 极化性: 27.663656 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: 0.97
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1