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

• ChemBase编号: 663055
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)nsn2)C(=O)OC
• InChI: InChI=1S/C18H22N4O4S/c1-25-17(24)13-10-16(23)22(26-2)18(13)5-7-21(8-6-18)11-12-3-4-14-15(9-12)20-27-19-14/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: SHSLHXYXNKKPQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0089543
• LogD (pH = 7.4): 0.68592006
• Log P: 1.1383927
• 摩尔折射率: 99.7955 cm^3
• 极化性: 39.67164 Å^3
• 极化表面积: 84.86 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.84
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5