(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 857938
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1cc(SC)ccc1)CC2)[C@@H](O)C
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C
• InChI: InChI=1S/C17H23N3O3S/c1-11(21)15-17(23)20-7-6-19(10-14(20)16(22)18-15)9-12-4-3-5-13(8-12)24-2/h3-5,8,11,14-15,21H,6-7,9-10H2,1-2H3,(H,18,22)/t11-,14+,15+/m0/s1
• InChIKey: LRKLNERAPBKRIA-NILFDRSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.7133045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7936549
• LogD (pH = 7.4): 0.29534385
• Log P: 0.363305
• 摩尔折射率: 94.127 cm^3
• 极化性: 36.748165 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: 1.49
• LOG S: -0.07
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3