8-[4-(4-hydroxyphenyl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 789782
• 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)C(CCc1ccc(cc1)O)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)O)C)Cc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-20(5-6-21-7-9-23(31)10-8-21)28-14-11-26(12-15-28)24(32)29(19-22-4-3-13-27-18-22)25(33)30(26)16-17-34-2/h3-4,7-10,13,18,20,31H,5-6,11-12,14-17,19H2,1-2H3
• InChIKey: ILXOABDXDNEZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-hydroxyphenyl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[4-(4-hydroxyphenyl)butan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(4-hydroxyphenyl)-1-methylpropyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.368948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1731046
• LogD (pH = 7.4): 0.18567875
• Log P: 1.9860814
• 摩尔折射率: 130.1979 cm^3
• 极化性: 50.35761 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: 1.49
• LOG S: -4.05
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8