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

• ChemBase编号: 788905
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N3O4/c31-22-12-6-18(7-13-22)16-23-27(34)30-15-14-29(17-24(30)25(32)28-23)26(33)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-13,23-24,31H,14-17H2,(H,28,32)/t23-,24+/m0/s1
• InChIKey: NLTLTSIPTJHPSD-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.57
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.1

JChem

• 摩尔折射率: 127.4708 cm^3
• 极化性: 49.99146 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.488489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7219605
• LogD (pH = 7.4): 2.7185102
• Log P: 2.722005