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

• ChemBase编号: 853934
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C1N[C@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C23H27N3O3/c27-19-10-8-18(9-11-19)15-20-23(29)26-14-13-25(16-21(26)22(28)24-20)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21,27H,4,7,12-16H2,(H,24,28)/t20-,21-/m1/s1
• InChIKey: UFXVDHUBKARAJD-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38300803
• LogD (pH = 7.4): 2.047339
• Log P: 2.3153071
• 摩尔折射率: 111.3615 cm^3
• 极化性: 43.19226 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -1.49
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6