N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 350438
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3ccc(C#CC(O)(C)C)cc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C27H36N4O3/c1-20-17-24(30(4)29-20)25(32)28-18-23-10-12-27(34-23)13-15-31(16-14-27)19-22-7-5-21(6-8-22)9-11-26(2,3)33/h5-8,17,23,33H,10,12-16,18-19H2,1-4H3,(H,28,32)
• InChIKey: IPYGKWFPXLCAHG-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]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• 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]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.638241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.915395
• LogD (pH = 7.4): 0.82023466
• Log P: 2.0240765
• 摩尔折射率: 143.1183 cm^3
• 极化性: 50.988117 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -7.51
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7