2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 670121
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-18(2,23)9-7-15-5-6-16(24-15)13-21-12-10-19(14-21)8-4-11-20(3)17(19)22/h5-6,23H,4,8,10-14H2,1-3H3
• InChIKey: FUBJJONILRBXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.64943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0226922
• LogD (pH = 7.4): 0.3802446
• Log P: 2.3155184
• 摩尔折射率: 95.3924 cm^3
• 极化性: 37.403046 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4