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

• ChemBase编号: 495774
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C23H25N3O3/c1-14-20(13-26-15-7-8-16(26)12-24-22(27)11-15)25-23(29-14)19-9-10-21(28-2)18-6-4-3-5-17(18)19/h3-6,9-10,15-16H,7-8,11-13H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
• InChIKey: SEALHNMCIFENKQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(4-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-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-1-naphthyl)-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: 14.232026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14143206
• LogD (pH = 7.4): 1.6325963
• Log P: 2.479679
• 摩尔折射率: 120.3679 cm^3
• 极化性: 44.38996 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: 2.52
• LOG S: -4.21
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4