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

• ChemBase编号: 571385
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O4/c1-31-14-13-27-22(30)26(17-19-3-2-10-24-15-19)21(29)23(27)8-11-25(12-9-23)16-18-4-6-20(28)7-5-18/h2-7,10,15,28H,8-9,11-14,16-17H2,1H3
• InChIKey: DNUJHCJXUOWVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-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: 9.534432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7988688
• LogD (pH = 7.4): 0.022432717
• Log P: 0.8969998
• 摩尔折射率: 116.4231 cm^3
• 极化性: 44.915714 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.91
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 6