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

• ChemBase编号: 442474
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O4/c1-17(2)13-27-22(30)26(14-18-5-3-4-10-24-18)21(29)23(27)8-11-25(12-9-23)15-19-6-7-20(16-28)31-19/h3-7,10,17,28H,8-9,11-16H2,1-2H3
• InChIKey: CBEVCPSRQWZHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(hydroxymethyl)-2-furyl]methyl}-1-isobutyl-3-(2-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): -1.5756912
• LogD (pH = 7.4): 0.2141559
• Log P: 1.0220318
• 摩尔折射率: 115.705 cm^3
• 极化性: 44.79414 Å^3
• 极化表面积: 90.12 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: 0.69
• LOG S: -3.34
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6