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

• ChemBase编号: 511246
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2)OC
• InChI: InChI=1S/C20H25N3O4/c1-12-17(11-23-13-4-5-14(23)10-21-19(24)8-13)22-20(27-12)16-9-15(25-2)6-7-18(16)26-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: AKXVDZOGASYBIZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(2,5-dimethoxyphenyl)-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: 13.803714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.099148
• LogD (pH = 7.4): 0.6605078
• Log P: 1.3325311
• 摩尔折射率: 110.3809 cm^3
• 极化性: 39.408424 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5