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

• ChemBase编号: 477643
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1noc(c1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-11(2)8-12-9-14(19-26-12)16(23)21-6-4-18(5-7-21)13(17(24)25)10-15(22)20(18)3/h9,11,13H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: SKTOFXSTQFAQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.102651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1527863
• LogD (pH = 7.4): -2.8388429
• Log P: 0.25842956
• 摩尔折射率: 93.4162 cm^3
• 极化性: 35.2713 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: -0.26
• LOG S: -2.94
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4