8-(1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 369003
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)nocc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C16H23N3O4/c1-2-6-19-11-16(10-13(19)15(21)22)4-7-18(8-5-16)14(20)12-3-9-23-17-12/h3,9,13H,2,4-8,10-11H2,1H3,(H,21,22)
• InChIKey: GCEFFGSDIXISHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-isoxazolylcarbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1682295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7480639
• LogD (pH = 7.4): -1.7482761
• Log P: -1.7480587
• 摩尔折射率: 84.0379 cm^3
• 极化性: 31.926939 Å^3
• 极化表面积: 86.88 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: -0.78
• LOG S: -4.26
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4