(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 844263
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N3O3S/c32-26-25-17-30(27(33)23-13-11-22(12-14-23)21-9-5-2-6-10-21)15-16-31(25)28(34)24(29-26)19-35-18-20-7-3-1-4-8-20/h1-14,24-25H,15-19H2,(H,29,32)/t24-,25+/m0/s1
• InChIKey: YYXCXOOFHLMYQJ-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(4-phenylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-(4-biphenylylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.052691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.425499
• LogD (pH = 7.4): 3.4254146
• Log P: 3.4255002
• 摩尔折射率: 137.91 cm^3
• 极化性: 54.300526 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.05
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6