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

• ChemBase编号: 531771
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C26H28N4O3/c31-24-26(11-15-28(16-12-26)18-22-10-17-33-20-22)30(14-9-21-6-2-1-3-7-21)25(32)29(24)19-23-8-4-5-13-27-23/h1-8,10,13,17,20H,9,11-12,14-16,18-19H2
• InChIKey: IRIRBRJMNZHSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(2-phenylethyl)-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): 0.07445694
• LogD (pH = 7.4): 1.8654125
• Log P: 2.7182105
• 摩尔折射率: 124.7575 cm^3
• 极化性: 48.220478 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.14
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7