methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 331774
• 分子式: C20H26N4O5S
• 平均质量: 434.50924
• 单一同位素质量: 434.16239095
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)nsn2)C(=O)OC
• InChI: InChI=1S/C20H26N4O5S/c1-27-9-10-29-24-18(25)12-15(19(26)28-2)20(24)5-7-23(8-6-20)13-14-3-4-16-17(11-14)22-30-21-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: ZNNWSMAAPUONHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0559297
• LogD (pH = 7.4): 0.6389446
• Log P: 1.0914172
• 摩尔折射率: 110.839 cm^3
• 极化性: 44.062027 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -3.17
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8