1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 780825
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nccs1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C14H19N3O3S/c1-16-12(18)8-10(13(19)20)14(16)2-5-17(6-3-14)9-11-15-4-7-21-11/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: MGRPTLQJEOZAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.865015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1784055
• LogD (pH = 7.4): -3.5399182
• Log P: -3.190257
• 摩尔折射率: 77.7292 cm^3
• 极化性: 30.24885 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3