8-(dimethyl-1,3-oxazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 369654
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1oc(nc1C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O5/c1-8-12(23-9(2)16-8)13(20)18-5-3-15(4-6-18)10(14(21)22)7-11(19)17-15/h10H,3-7H2,1-2H3,(H,17,19)(H,21,22)
• InChIKey: MDICNWHRWWLNSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9557445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6050682
• LogD (pH = 7.4): -5.236925
• Log P: -2.0529864
• 摩尔折射率: 78.2453 cm^3
• 极化性: 29.737038 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.01
• LOG S: -0.28
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 2