8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 740488
• 分子式: C16H20ClN3O5
• 平均质量: 369.8001
• 单一同位素质量: 369.10914844
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1cc(no1)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O5/c1-19-14(22)9-11(15(23)24)16(19)4-6-20(7-5-16)13(21)3-2-10-8-12(17)18-25-10/h8,11H,2-7,9H2,1H3,(H,23,24)
• InChIKey: LLUZXCLUROBBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(3-chloroisoxazol-5-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0546355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.025151
• LogD (pH = 7.4): -3.6949449
• Log P: -0.5680427
• 摩尔折射率: 89.5149 cm^3
• 极化性: 33.929214 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4