(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 709876
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1sccc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C19H21N3O3S/c23-14-5-3-13(4-6-14)10-16-19(25)22-8-7-21(11-15-2-1-9-26-15)12-17(22)18(24)20-16/h1-6,9,16-17,23H,7-8,10-12H2,(H,20,24)/t16-,17+/m0/s1
• InChIKey: LJWURTCLCCECIO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-(2-thienylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.4900255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13996902
• LogD (pH = 7.4): 1.4873903
• Log P: 1.6310652
• 摩尔折射率: 98.8954 cm^3
• 极化性: 38.265244 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -0.75
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4