(1S,5R)-3-cyclobutanecarbonyl-6-(4-fluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 509123
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)c2cc(c(cc2)F)OC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25FN2O3/c1-26-18-9-15(6-8-17(18)21)20(25)23-11-13-5-7-16(23)12-22(10-13)19(24)14-3-2-4-14/h6,8-9,13-14,16H,2-5,7,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: QURQTQSTOWWZBM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-fluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-fluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(4-fluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1247325
• LogD (pH = 7.4): 2.124734
• Log P: 2.124734
• 摩尔折射率: 95.7523 cm^3
• 极化性: 36.511932 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3