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

• ChemBase编号: 794772
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c30-24-22-13-28(14-23-26-21(17-33-23)19-9-5-2-6-10-19)11-12-29(22)25(31)20(27-24)16-32-15-18-7-3-1-4-8-18/h1-10,17,20,22H,11-16H2,(H,27,30)/t20-,22+/m0/s1
• InChIKey: IXVXKKTZMBJXDN-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-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: 10.660348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9372741
• LogD (pH = 7.4): 2.4387124
• Log P: 2.4511473
• 摩尔折射率: 125.6127 cm^3
• 极化性: 50.232666 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.55
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7