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

• ChemBase编号: 388771
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)NCc1ccco1
• InChI: InChI=1S/C25H30N2O3/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: OKBODQRGDVHRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27318403
• LogD (pH = 7.4): 1.4462026
• Log P: 2.7161927
• 摩尔折射率: 115.4313 cm^3
• 极化性: 45.192097 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.84
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7