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

• ChemBase编号: 608022
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H34N4O3/c1-27(2,35)13-10-23-6-8-24(9-7-23)21-31-19-14-28(15-20-31)25(33)32(26(34)30(28)3)18-4-5-22-11-16-29-17-12-22/h6-9,11-12,16-17,35H,4-5,14-15,18-21H2,1-3H3
• InChIKey: WPOVLYSSFNFATQ-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-[3-(pyridin-4-yl)propyl]-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-[3-(pyridin-4-yl)propyl]-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-(4-pyridinyl)propyl]-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): -0.45358163
• LogD (pH = 7.4): 1.3915741
• Log P: 2.6202345
• 摩尔折射率: 134.2595 cm^3
• 极化性: 52.323303 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -6.39
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8