(3R,9aR)-3-(hydroxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 737693
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C14H19N3O3S/c1-9-2-3-10(21-9)6-16-4-5-17-12(7-16)13(19)15-11(8-18)14(17)20/h2-3,11-12,18H,4-8H2,1H3,(H,15,19)/t11-,12-/m1/s1
• InChIKey: MGDPSEWYCVBQQP-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(hydroxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-(hydroxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(hydroxymethyl)-8-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.843319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8090175
• LogD (pH = 7.4): -0.32917714
• Log P: -0.12274497
• 摩尔折射率: 78.8955 cm^3
• 极化性: 30.505419 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: 0.31
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3