N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 559542
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: c12c(onc2C)nc(cc1C(=O)NC[C@H]1NC[C@H](C1)F)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H17FN4O2/c1-7-3-11(12-8(2)19-21-14(12)18-7)13(20)17-6-10-4-9(15)5-16-10/h3,9-10,16H,4-6H2,1-2H3,(H,17,20)/t9-,10-/m0/s1
• InChIKey: BFPTYFVJXHNTKI-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.958793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3152397
• LogD (pH = 7.4): -1.7954813
• Log P: -0.3119293
• 摩尔折射率: 74.3429 cm^3
• 极化性: 28.418098 Å^3
• 极化表面积: 80.05 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.59
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3