1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 593898
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c12c(c(C(=O)N3CCC(C(=O)O)(CC3)O)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C17H19N3O5/c1-9-13-11(8-12(10-2-3-10)18-14(13)25-19-9)15(21)20-6-4-17(24,5-7-20)16(22)23/h8,10,24H,2-7H2,1H3,(H,22,23)
• InChIKey: GHHFQIRWNNKBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6496947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9763956
• LogD (pH = 7.4): -3.453936
• Log P: -0.12882224
• 摩尔折射率: 86.9261 cm^3
• 极化性: 33.180466 Å^3
• 极化表面积: 116.76 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: 7
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3