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

• ChemBase编号: 486584
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)nsn2)C(=O)OC
• InChI: InChI=1S/C20H24N4O4S/c1-3-10-28-24-18(25)12-15(19(26)27-2)20(24)6-8-23(9-7-20)13-14-4-5-16-17(11-14)22-29-21-16/h3-5,11,15H,1,6-10,12-13H2,2H3
• InChIKey: RFLWUIZZIUNEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2777042
• LogD (pH = 7.4): 1.41717
• Log P: 1.8696425
• 摩尔折射率: 108.9582 cm^3
• 极化性: 43.094273 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.74
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7