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

• ChemBase编号: 424795
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C26H28N4O4/c31-19-23-10-9-22(34-23)18-28-14-11-26(12-15-28)24(32)29(17-21-8-4-5-13-27-21)25(33)30(26)16-20-6-2-1-3-7-20/h1-10,13,31H,11-12,14-19H2
• InChIKey: QXEWGRGSHCQRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-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): -1.1080698
• LogD (pH = 7.4): 0.6822253
• Log P: 1.5022018
• 摩尔折射率: 126.5734 cm^3
• 极化性: 48.844803 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: 0.9
• LOG S: -3.92
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7