8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 856861
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C28H33N3O4/c1-27(2,34)14-13-21-5-7-22(8-6-21)19-30-17-15-28(16-18-30)25(32)31(26(33)29(28)3)20-23-9-11-24(35-4)12-10-23/h5-12,34H,15-20H2,1-4H3
• InChIKey: LOOKODZVUKQBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-(4-methoxybenzyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010110137
• LogD (pH = 7.4): 1.7200888
• Log P: 2.9470057
• 摩尔折射率: 133.5236 cm^3
• 极化性: 52.055256 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: 2.03
• LOG S: -5.94
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6