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

• ChemBase编号: 611190
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-3-6-20-11-17(10-14(20)16(22)23)4-7-19(8-5-17)15(21)13-9-12(2)24-18-13/h9,14H,3-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: ZHBDLVUWOLPADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-methyl-3-isoxazolyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1877264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5485016
• LogD (pH = 7.4): -1.5487131
• Log P: -1.5484959
• 摩尔折射率: 89.1876 cm^3
• 极化性: 33.681274 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: -0.32
• LOG S: -4.75
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4