2-methyl-4-{3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 565265
• 分子式: C28H34N2O2
• 平均质量: 430.58176
• 单一同位素质量: 430.26202834
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C28H34N2O2/c1-27(2,32)15-12-24-10-6-11-25(20-24)26(31)30-19-16-28(22-30)14-7-17-29(21-28)18-13-23-8-4-3-5-9-23/h3-6,8-11,20,32H,7,13-14,16-19,21-22H2,1-2H3
• InChIKey: VLDZRHUYYOWQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94283015
• LogD (pH = 7.4): 2.4262936
• Log P: 4.2358007
• 摩尔折射率: 128.5838 cm^3
• 极化性: 49.89977 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6