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

• ChemBase编号: 660806
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c12c(noc2CCN(C(=O)[C@H]([C@H](O)C)N)C1)c1cc(F)ccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)N)O
• InChI: InChI=1S/C16H18FN3O3/c1-9(21)14(18)16(22)20-6-5-13-12(8-20)15(19-23-13)10-3-2-4-11(17)7-10/h2-4,7,9,14,21H,5-6,8,18H2,1H3/t9-,14+/m1/s1
• InChIKey: ZQQBREMIBDOKNY-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8951191
• LogD (pH = 7.4): -0.20167914
• Log P: 0.42734757
• 摩尔折射率: 82.4081 cm^3
• 极化性: 32.461014 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: 0.78
• LOG S: -2.19
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3