(1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 683755
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(ccs1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-10-5-6-23-16(10)17-19-14(11(2)22-17)9-20-12-3-4-13(20)8-18-15(21)7-12/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: VWUJFOAEGIQHCW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.90837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27206764
• LogD (pH = 7.4): 1.441637
• Log P: 1.9384431
• 摩尔折射率: 99.3856 cm^3
• 极化性: 34.80103 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3