4-{5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 537279
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(N1CCN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H28N2O2S/c1-20(2,24)10-9-17-7-8-18(25-17)15-21-11-4-12-22(14-13-21)19(23)16-5-3-6-16/h7-8,16,24H,3-6,11-15H2,1-2H3
• InChIKey: XWTUGATXVGOLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71785355
• LogD (pH = 7.4): 2.3604705
• Log P: 2.721948
• 摩尔折射率: 99.9664 cm^3
• 极化性: 39.2422 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5