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

• ChemBase编号: 579679
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CNCC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CNCC2
• InChI: InChI=1S/C14H17N3O3/c18-10-3-1-9(2-4-10)7-11-14(20)17-6-5-15-8-12(17)13(19)16-11/h1-4,11-12,15,18H,5-8H2,(H,16,19)/t11-,12+/m0/s1
• InChIKey: OVOAHXVTEKPNEH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.49172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9620026
• LogD (pH = 7.4): -0.5593929
• Log P: -0.38933718
• 摩尔折射率: 72.0982 cm^3
• 极化性: 28.181955 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: 0.6
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2