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

• ChemBase编号: 551601
• 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)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C26H28N4O2S/c31-24-26(12-16-28(17-13-26)20-23-10-6-18-33-23)30(15-11-21-7-2-1-3-8-21)25(32)29(24)19-22-9-4-5-14-27-22/h1-10,14,18H,11-13,15-17,19-20H2
• InChIKey: NSEDIPXEAJUGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(2-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): 0.43368316
• LogD (pH = 7.4): 2.1494775
• Log P: 3.4908464
• 摩尔折射率: 129.134 cm^3
• 极化性: 50.008007 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: -4.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7