(1S,5R)-6-(1-benzofuran-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 517332
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C23H23FN2O2/c24-20-5-1-16(2-6-20)12-25-13-17-3-7-21(15-25)26(14-17)23(27)19-4-8-22-18(11-19)9-10-28-22/h1-2,4-6,8-11,17,21H,3,7,12-15H2/t17-,21+/m0/s1
• InChIKey: YFYSMIFPRLEPPJ-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzofuran-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-5-ylcarbonyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 106.4714 cm^3
• 极化性: 41.578445 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5653939
• LogD (pH = 7.4): 3.2609046
• Log P: 3.7147424

Provided by Chembridge

• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.63