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

• ChemBase编号: 711831
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-26-21(28)23(27(22(26)29)14-10-19-7-4-3-5-8-19)11-15-25(16-12-23)18-20-9-6-13-24-17-20/h3-9,13,17H,2,10-12,14-16,18H2,1H3
• InChIKey: GQPUIJHGTGBDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(2-phenylethyl)-8-(3-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): -0.49848258
• LogD (pH = 7.4): 1.2760274
• Log P: 2.1288278
• 摩尔折射率: 112.9023 cm^3
• 极化性: 43.604618 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: 1.96
• LOG S: -3.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5