3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 822484
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C14H20N4O2S/c1-3-10-11(21-9(2)16-10)8-18-12(19)14(17-13(18)20)4-6-15-7-5-14/h15H,3-8H2,1-2H3,(H,17,20)
• InChIKey: CPXULKWSDYKSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.326502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1046298
• LogD (pH = 7.4): -2.4058344
• Log P: -0.13641228
• 摩尔折射率: 79.4032 cm^3
• 极化性: 30.75286 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.36
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3