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

• ChemBase编号: 398075
• 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(Cc1c(ccs1)C)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1sccc1C
• InChI: InChI=1S/C20H23N3O3S/c1-13-6-9-27-18(13)12-22-7-8-23-17(11-22)19(25)21-16(20(23)26)10-14-2-4-15(24)5-3-14/h2-6,9,16-17,24H,7-8,10-12H2,1H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: KSAHTTXHNZPVJJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(3-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-[(3-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-[(3-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: 9.49538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2896624
• LogD (pH = 7.4): 1.8603421
• Log P: 2.1444867
• 摩尔折射率: 103.9366 cm^3
• 极化性: 40.01893 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: 2.42
• LOG S: -1.1
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4