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

• ChemBase编号: 540829
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C21H27N3O3/c1-12-13(2)19(26-4)8-7-17(12)21-23-18(14(3)27-21)11-24-15-5-6-16(24)10-22-20(25)9-15/h7-8,15-16H,5-6,9-11H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: VMOGHPJUCJXXII-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0012913125
• LogD (pH = 7.4): 1.7678814
• Log P: 2.517045
• 摩尔折射率: 114.0001 cm^3
• 极化性: 40.400105 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4