2-[9-(3-methyl-1,2-oxazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase编号: 825002
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C(=O)O)C)CC2)onc(c1)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2onc(c2)C)CCC1=O)C
• InChI: InChI=1S/C17H23N3O5/c1-11-9-13(25-18-11)15(22)19-7-5-17(6-8-19)4-3-14(21)20(10-17)12(2)16(23)24/h9,12H,3-8,10H2,1-2H3,(H,23,24)
• InChIKey: LQTUTNBWQVGLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(3-methyl-1,2-oxazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC传统名: 2-[9-(3-methyl-1,2-oxazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• 别名: 2-{9-[(3-methyl-5-isoxazolyl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6340668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2441401
• LogD (pH = 7.4): -3.7124386
• Log P: -0.3815542
• 摩尔折射率: 88.5814 cm^3
• 极化性: 33.446823 Å^3
• 极化表面积: 103.95 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: -1.26
• LOG S: -1.98
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3