(3R,5S)-5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 468246
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1cc(F)ccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O3/c18-11-3-1-2-10(6-11)16-13-9-21(5-4-15(13)24-20-16)17(23)14-7-12(22)8-19-14/h1-3,6,12,14,19,22H,4-5,7-9H2/t12-,14+/m1/s1
• InChIKey: IJCXUJIIGUZIRO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7043698
• LogD (pH = 7.4): -1.3425534
• Log P: 0.3915548
• 摩尔折射率: 85.3305 cm^3
• 极化性: 33.576912 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.58
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2