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

• ChemBase编号: 390736
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OCCO)CC(C)C)Cc1ncccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H34N4O4/c1-20(2)17-30-25(33)29(19-22-5-3-4-12-27-22)24(32)26(30)10-13-28(14-11-26)18-21-6-8-23(9-7-21)34-16-15-31/h3-9,12,20,31H,10-11,13-19H2,1-2H3
• InChIKey: LHSHREMJIXGEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-hydroxyethoxy)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: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9052024
• LogD (pH = 7.4): 0.867926
• Log P: 1.9613606
• 摩尔折射率: 129.3762 cm^3
• 极化性: 50.43044 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.01
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8