8-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 762956
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-2-24-10-11-25(35-24)21-30-17-13-28(14-18-30)26(33)31(20-23-9-6-15-29-19-23)27(34)32(28)16-12-22-7-4-3-5-8-22/h3-11,15,19H,2,12-14,16-18,20-21H2,1H3
• InChIKey: PQHFYBYBLSOSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-ethyl-2-furyl)methyl]-1-(2-phenylethyl)-3-(3-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): 0.45030534
• LogD (pH = 7.4): 2.2898085
• Log P: 3.2788234
• 摩尔折射率: 134.8309 cm^3
• 极化性: 51.825714 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.16
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7