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

• ChemBase编号: 747411
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-16(21)20-8-7-19(11-15(20)17(22)18(12)2)10-13-5-4-6-14(9-13)23-3/h4-6,9,12,15H,7-8,10-11H2,1-3H3/t12-,15+/m0/s1
• InChIKey: VJLGJMAWZGZGJY-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2,3-dimethyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2,3-dimethyl-8-{[3-(methylsulfanyl)phenyl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-2,3-dimethyl-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: 17.641937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0055344286
• LogD (pH = 7.4): 1.13861
• Log P: 1.217316
• 摩尔折射率: 93.0612 cm^3
• 极化性: 36.11255 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: 0.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2