8-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 843026
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)CCCc1cccnc1)C
• InChI: InChI=1S/C26H34N4O3/c1-20(2)18-30-25(33)29(14-4-6-21-5-3-13-27-17-21)24(32)26(30)11-15-28(16-12-26)19-22-7-9-23(31)10-8-22/h3,5,7-10,13,17,20,31H,4,6,11-12,14-16,18-19H2,1-2H3
• InChIKey: ZYGUXRUFSLAVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20491591
• LogD (pH = 7.4): 2.0466104
• Log P: 2.9214997
• 摩尔折射率: 128.4798 cm^3
• 极化性: 49.733368 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: 2.6
• LOG S: -4.71
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7