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

• ChemBase编号: 676851
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-17-11-15(20)19-7-6-18(10-14(19)16(17)21)9-12-4-3-5-13(8-12)22-2/h3-5,8,14H,6-7,9-11H2,1-2H3/t14-/m1/s1
• InChIKey: MRMWUGOCKTYBCO-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-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: 17.661762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61443543
• LogD (pH = 7.4): 0.562455
• Log P: 0.64855176
• 摩尔折射率: 88.5673 cm^3
• 极化性: 34.273087 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: 2.21
• LOG S: 0.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2