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

• ChemBase编号: 538414
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-2-24-19(26)21(9-13-23(14-10-21)16-18-22-11-15-28-18)25(20(24)27)12-8-17-6-4-3-5-7-17/h3-7,11,15H,2,8-10,12-14,16H2,1H3
• InChIKey: ZUZKOIJVOMLKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.40369493
• LogD (pH = 7.4): 1.8767089
• Log P: 2.0784595
• 摩尔折射率: 109.5946 cm^3
• 极化性: 42.2932 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: 1.8
• LOG S: -3.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5