(2R)-2-amino-1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 725515
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](N)CO)c1cc(F)ccc1
• Canonical SMILES: OC[C@H](C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)N
• InChI: InChI=1S/C15H16FN3O3/c16-10-3-1-2-9(6-10)14-11-7-19(15(21)12(17)8-20)5-4-13(11)22-18-14/h1-3,6,12,20H,4-5,7-8,17H2/t12-/m1/s1
• InChIKey: DYGVGNVEWUYJAK-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: (2R)-2-amino-1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: (2R)-2-amino-3-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.252388
• LogD (pH = 7.4): -0.5638289
• Log P: 0.010772541
• 摩尔折射率: 77.9893 cm^3
• 极化性: 30.628044 Å^3
• 极化表面积: 92.59 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: 0.43
• LOG S: -1.79
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3