N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide

• ChemBase编号: 491698
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: C(#Cc1ccc(CN2CCC3(OC(CNC(=O)C(C)C)CC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H36N2O3/c1-19(2)23(28)26-17-22-10-12-25(30-22)13-15-27(16-14-25)18-21-7-5-20(6-8-21)9-11-24(3,4)29/h5-8,19,22,29H,10,12-18H2,1-4H3,(H,26,28)
• InChIKey: NCFFTXKYHWMDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• 别名: N-({8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.712266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.005154088
• LogD (pH = 7.4): 1.7303525
• Log P: 2.9341927
• 摩尔折射率: 118.2768 cm^3
• 极化性: 46.79628 Å^3
• 极化表面积: 61.8 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: 1.93
• LOG S: -5.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6