6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 718907
• 分子式: C25H30N2O2S
• 平均质量: 422.5829
• 单一同位素质量: 422.20279921
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)NCc1cccs1
• InChI: InChI=1S/C25H30N2O2S/c1-24(2,29)10-9-19-5-7-20(8-6-19)18-27-13-11-25(12-14-27)16-22(25)23(28)26-17-21-4-3-15-30-21/h3-8,15,22,29H,11-14,16-18H2,1-2H3,(H,26,28)
• InChIKey: KYITYXRWSZYJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5794505
• LogD (pH = 7.4): 2.2988374
• Log P: 3.5688274
• 摩尔折射率: 119.9303 cm^3
• 极化性: 46.979874 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7