ethyl 4-(6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 318299
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: C1(C2(C1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H37N3O4/c1-4-34-25(32)30-17-15-29(16-18-30)24(31)23-19-27(23)11-13-28(14-12-27)20-22-7-5-21(6-8-22)9-10-26(2,3)33/h5-8,23,33H,4,11-20H2,1-3H3
• InChIKey: KWLXUBXHBJIKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78411597
• LogD (pH = 7.4): 0.9352721
• Log P: 2.205262
• 摩尔折射率: 130.018 cm^3
• 极化性: 50.96471 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.6
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5