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

• ChemBase编号: 538372
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C15H22N4O3S/c1-17-13(20)15(19(14(17)21)8-9-22-2)3-6-18(7-4-15)11-12-16-5-10-23-12/h5,10H,3-4,6-9,11H2,1-2H3
• InChIKey: VYXMSSYPAWMYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-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): -2.013222
• LogD (pH = 7.4): -0.54020864
• Log P: -0.3384582
• 摩尔折射率: 86.5219 cm^3
• 极化性: 33.475807 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -0.56
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4