4-{5-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 473773
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C25H36N2O3/c1-24(2,29)13-11-21-9-10-22(30-21)23(28)27-16-14-25(19-27)12-6-15-26(18-25)17-20-7-4-3-5-8-20/h9-10,20,29H,3-8,12,14-19H2,1-2H3
• InChIKey: ZUSYKGKTZQPHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-furyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14191158
• LogD (pH = 7.4): 0.77495795
• Log P: 3.3171976
• 摩尔折射率: 117.2296 cm^3
• 极化性: 45.720886 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.23
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5