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

• ChemBase编号: 632621
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)onc(c1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-3-6-20-11-17(10-13(20)16(22)23)4-7-19(8-5-17)15(21)14-9-12(2)18-24-14/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: UMVSTAMBEAFUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7288302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0824897
• LogD (pH = 7.4): -2.082658
• Log P: -2.0824542
• 摩尔折射率: 88.8789 cm^3
• 极化性: 33.678783 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: -0.52
• LOG S: -4.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4