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

• ChemBase编号: 693843
• 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)Cc1cc(O)ccc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O4/c1-31-13-12-27-22(30)26(17-19-5-3-9-24-15-19)21(29)23(27)7-10-25(11-8-23)16-18-4-2-6-20(28)14-18/h2-6,9,14-15,28H,7-8,10-13,16-17H2,1H3
• InChIKey: PKCRCSQZTLWBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5883176
• LogD (pH = 7.4): 0.25106308
• Log P: 0.9208364
• 摩尔折射率: 116.4231 cm^3
• 极化性: 44.91575 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