2-methyl-4-[5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 576612
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N12C(CN(Cc3sc(C#CC(O)(C)C)cc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H27N3OS/c1-18(2,22)7-6-16-4-5-17(23-16)14-20-9-11-21-10-8-19(3)12-15(21)13-20/h4-5,15,22H,8-14H2,1-3H3
• InChIKey: VFRAFAJRVRIKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-2-thienyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0155458
• LogD (pH = 7.4): 0.49287653
• Log P: 2.1176155
• 摩尔折射率: 94.5499 cm^3
• 极化性: 37.399693 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 1.81
• LOG S: -2.17
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4