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

• ChemBase编号: 509698
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C26H28N4O2S/c31-24-26(11-15-28(16-12-26)20-23-9-5-17-33-23)30(14-10-21-6-2-1-3-7-21)25(32)29(24)19-22-8-4-13-27-18-22/h1-9,13,17-18H,10-12,14-16,19-20H2
• InChIKey: JZJLBSDQDAOVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(2-thienylmethyl)-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): 0.29756337
• LogD (pH = 7.4): 2.067224
• Log P: 3.4093745
• 摩尔折射率: 129.6562 cm^3
• 极化性: 50.007145 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7