2-methyl-8-[(2-methyl-1-benzothiophen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 753558
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(sc2c1cccc2)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H21N3O2S/c1-12-14(13-5-3-4-6-16(13)24-12)9-20-7-8-21-15(10-20)18(23)19(2)11-17(21)22/h3-6,15H,7-11H2,1-2H3
• InChIKey: UBRQPJULPJPLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(2-methyl-1-benzothiophen-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[(2-methyl-1-benzothiophen-3-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(2-methyl-1-benzothien-3-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661724
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72222966
• LogD (pH = 7.4): 1.005558
• Log P: 1.5422202
• 摩尔折射率: 94.2048 cm^3
• 极化性: 37.306335 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2