1-(2-methylpropyl)-8-(2-phenylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 331675
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC(c1ccccc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C26H34N4O2/c1-20(2)17-30-25(32)29(19-23-11-7-8-14-27-23)24(31)26(30)12-15-28(16-13-26)18-21(3)22-9-5-4-6-10-22/h4-11,14,20-21H,12-13,15-19H2,1-3H3
• InChIKey: RQSBQEFMOLRYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.084758244
• LogD (pH = 7.4): 1.4532088
• Log P: 3.4627678
• 摩尔折射率: 125.8473 cm^3
• 极化性: 49.05543 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6