N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 826508
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: n12c(=O)c(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cnc1scc2
• Canonical SMILES: Cc1cc(on1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H16N4O4S/c1-9-4-11(24-19-9)5-10-7-23-8-13(10)18-14(21)12-6-17-16-20(15(12)22)2-3-25-16/h2-4,6,10,13H,5,7-8H2,1H3,(H,18,21)/t10-,13+/m1/s1
• InChIKey: NMNQYCVDKYDQCS-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.561711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11011666
• LogD (pH = 7.4): 0.11011939
• Log P: 0.11012211
• 摩尔折射率: 91.396 cm^3
• 极化性: 34.553226 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.2
• LOG S: -1.26
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4