(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 327387
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H23N3O3S/c1-13-2-7-16(27-13)11-22-8-9-23-18(12-22)19(25)21-17(20(23)26)10-14-3-5-15(24)6-4-14/h2-7,17-18,24H,8-12H2,1H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: QHVSIFNBZNDKFG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.494172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5906814
• LogD (pH = 7.4): 2.0672798
• Log P: 2.276926
• 摩尔折射率: 103.9517 cm^3
• 极化性: 40.022373 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -1.3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4