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

• ChemBase编号: 864903
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(noc2CCN(C(=O)[C@H]([C@H](O)C)N)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)N)O
• InChI: InChI=1S/C20H21N3O3/c1-12(24)18(21)20(25)23-10-9-17-16(11-23)19(22-26-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,18,24H,9-11,21H2,1H3/t12-,18+/m1/s1
• InChIKey: OMRQWGLFSFBZOO-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: (2R,3S)-3-amino-4-[3-(1-naphthyl)-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): -1.0483443
• LogD (pH = 7.4): 0.6450957
• Log P: 1.2741224
• 摩尔折射率: 98.6419 cm^3
• 极化性: 40.298363 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: 1.99
• LOG S: -3.46
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3