(1S,6R)-9-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 677454
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C16H18N4O3S/c1-8-9(2)24-16-18-7-12(14(22)19(8)16)15(23)20-10-3-4-11(20)6-17-13(21)5-10/h7,10-11H,3-6H2,1-2H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: ZOJOBYSCUSFYCB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: 2,3-dimethyl-6-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 13.989565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08125268
• LogD (pH = 7.4): 0.08125283
• Log P: 0.08125293
• 摩尔折射率: 91.4653 cm^3
• 极化性: 34.32149 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 1