methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 670710
• 分子式: C21H25N3O6S2
• 平均质量: 479.5697
• 单一同位素质量: 479.11847754
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1nc(sc1)c1sccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc(n1)c1cccs1)C(=O)OC
• InChI: InChI=1S/C21H25N3O6S2/c1-28-9-10-30-24-17(25)12-14(20(27)29-2)21(24)5-7-23(8-6-21)19(26)15-13-32-18(22-15)16-4-3-11-31-16/h3-4,11,13-14H,5-10,12H2,1-2H3
• InChIKey: CAKGCKSHQXTFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.29
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 0.69

JChem

• 摩尔折射率: 127.5136 cm^3
• 极化性: 45.933716 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.863644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1509452
• LogD (pH = 7.4): 1.1509452
• Log P: 1.1509452