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

• ChemBase编号: 769508
• 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)Cc1cnccc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C26H27N5O2/c32-24-26(11-15-29(16-12-26)18-22-9-6-13-27-17-22)31(19-21-7-2-1-3-8-21)25(33)30(24)20-23-10-4-5-14-28-23/h1-10,13-14,17H,11-12,15-16,18-20H2
• InChIKey: AZIFQEIDBJZOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(3-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): -0.58607453
• LogD (pH = 7.4): 1.2053415
• Log P: 2.0716314
• 摩尔折射率: 125.3322 cm^3
• 极化性: 48.61313 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: -3.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6