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

• ChemBase编号: 369723
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C25H26N4O3/c30-23-25(10-13-27(14-11-25)16-21-9-15-32-19-21)29(17-20-6-2-1-3-7-20)24(31)28(23)18-22-8-4-5-12-26-22/h1-9,12,15,19H,10-11,13-14,16-18H2
• InChIKey: DDRCBDYKYAXDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(furan-3-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(furan-3-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-furylmethyl)-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): -0.22733895
• LogD (pH = 7.4): 1.5636592
• Log P: 2.4295492
• 摩尔折射率: 120.0025 cm^3
• 极化性: 46.37809 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.18
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6