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

• ChemBase编号: 446925
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1onc(c1)C)C
• InChI: InChI=1S/C15H21N3O4/c1-10-7-11(22-16-10)9-18-5-3-15(4-6-18)12(14(20)21)8-13(19)17(15)2/h7,12H,3-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: AACGETNIYBHCDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9098597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.594795
• LogD (pH = 7.4): -3.6962314
• Log P: -3.592121
• 摩尔折射率: 79.1048 cm^3
• 极化性: 30.218174 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.44
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3