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

• ChemBase编号: 538912
• 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(Cc1cscc1)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C26H28N4O2S/c31-24-26(10-14-28(15-11-26)18-23-9-16-33-20-23)30(13-8-21-5-2-1-3-6-21)25(32)29(24)19-22-7-4-12-27-17-22/h1-7,9,12,16-17,20H,8,10-11,13-15,18-19H2
• InChIKey: WVSJJSSTGPWSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(3-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): 0.3275337
• LogD (pH = 7.4): 2.1490278
• Log P: 3.276935
• 摩尔折射率: 129.8721 cm^3
• 极化性: 50.0045 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: -4.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7