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

• ChemBase编号: 575357
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)8-11-15(21)19-6-5-18(9-12(19)14(20)17-11)16(22)13-4-3-7-23-13/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,17,20)/t11-,12-/m1/s1
• InChIKey: BKAAAERACBWFMC-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8890084
• LogD (pH = 7.4): 0.88888395
• Log P: 0.88901
• 摩尔折射率: 86.2982 cm^3
• 极化性: 33.138103 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: 1.69
• LOG S: -1.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2