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

• ChemBase编号: 408766
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCC1
• InChI: InChI=1S/C25H30N4O2/c30-23-25(13-17-27(18-14-25)22-10-6-11-22)29(16-12-20-7-2-1-3-8-20)24(31)28(23)19-21-9-4-5-15-26-21/h1-5,7-9,15,22H,6,10-14,16-19H2
• InChIKey: YXOILNAZSKBCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-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): -0.51708066
• LogD (pH = 7.4): 1.0244956
• Log P: 2.7636251
• 摩尔折射率: 119.4437 cm^3
• 极化性: 46.56021 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.47
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6