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

• ChemBase编号: 606234
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-2-26-21(29)25(16-18-7-3-4-11-23-18)20(28)22(26)9-12-24(13-10-22)15-17-6-5-8-19(27)14-17/h3-8,11,14,27H,2,9-10,12-13,15-16H2,1H3
• InChIKey: DOXSYZUZKIWTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-hydroxybenzyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.453721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0484154
• LogD (pH = 7.4): 0.737099
• Log P: 1.4061112
• 摩尔折射率: 109.606 cm^3
• 极化性: 42.371166 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.56
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4