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

• ChemBase编号: 550516
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N4O3S/c1-3-25-20(27)24(14-16-5-4-6-17(13-16)28-2)19(26)21(25)7-10-23(11-8-21)15-18-22-9-12-29-18/h4-6,9,12-13H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: WZPFGUFDRMZLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.042637683
• LogD (pH = 7.4): 1.4303763
• Log P: 1.632127
• 摩尔折射率: 111.3028 cm^3
• 极化性: 42.98781 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.52
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4