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

• ChemBase编号: 499854
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H30N4O3/c1-25(2,33)11-10-20-6-8-21(9-7-20)18-29-15-12-26(13-16-29)23(31)30(24(32)28(26)3)19-22-5-4-14-27-17-22/h4-9,14,17,33H,12-13,15-16,18-19H2,1-3H3
• InChIKey: LKWHWJNZOUKEKQ-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}-1-methyl-3-(pyridin-3-ylmethyl)-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}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1418436
• LogD (pH = 7.4): 0.6590864
• Log P: 1.8870046
• 摩尔折射率: 124.9035 cm^3
• 极化性: 48.639324 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.715977
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.62
• LOG S: -5.37
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5