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

• ChemBase编号: 709292
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C26H27N5O2/c32-24-26(11-16-29(17-12-26)18-22-9-14-27-15-10-22)31(19-21-6-2-1-3-7-21)25(33)30(24)20-23-8-4-5-13-28-23/h1-10,13-15H,11-12,16-20H2
• InChIKey: IXCVPJQUXKVDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6666063
• LogD (pH = 7.4): 1.1245109
• Log P: 2.0716314
• 摩尔折射率: 125.3322 cm^3
• 极化性: 48.612873 Å^3
• 极化表面积: 69.64 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: 1.27
• LOG S: -3.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6