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

• ChemBase编号: 522931
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O4/c32-20-24-9-8-23(35-24)19-29-15-11-27(12-16-29)25(33)30(18-22-7-4-13-28-17-22)26(34)31(27)14-10-21-5-2-1-3-6-21/h1-9,13,17,32H,10-12,14-16,18-20H2
• InChIKey: JGARQCIASSFPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(hydroxymethyl)furan-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-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(hydroxymethyl)-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

• Acid pKa: 13.726012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9429799
• LogD (pH = 7.4): 0.90073353
• Log P: 1.7093911
• 摩尔折射率: 131.8506 cm^3
• 极化性: 50.684563 Å^3
• 极化表面积: 90.12 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.47
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8