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

• ChemBase编号: 402006
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C29H36N4O3/c1-22(2)19-33-27(35)32(21-25-7-5-6-16-30-25)26(34)29(33)14-17-31(18-15-29)20-24-10-8-23(9-11-24)12-13-28(3,4)36/h5-11,16,22,36H,14-15,17-21H2,1-4H3
• InChIKey: BHZSZIVXKCDXRA-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-(2-methylpropyl)-3-(pyridin-2-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-(2-methylpropyl)-3-(pyridin-2-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-isobutyl-3-(2-pyridinylmethyl)-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): 0.27236724
• LogD (pH = 7.4): 2.029157
• Log P: 3.2127798
• 摩尔折射率: 138.1255 cm^3
• 极化性: 54.163696 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: 2.08
• LOG S: -6.35
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7