(3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 476981
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c29-18-8-6-16(7-9-18)12-19-24(31)28-11-10-27(13-21(28)23(30)26-19)14-22-25-20(15-32-22)17-4-2-1-3-5-17/h1-9,15,19,21,29H,10-14H2,(H,26,30)/t19-,21-/m1/s1
• InChIKey: SASUXABOIKCWHM-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.481579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9693062
• LogD (pH = 7.4): 2.467454
• Log P: 2.4832187
• 摩尔折射率: 121.3051 cm^3
• 极化性: 48.30668 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.1
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5