(1S,5R)-6-(2,6-difluoro-3-methoxybenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 668657
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)c1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)F
• InChI: InChI=1S/C22H23F3N2O2/c1-29-19-9-8-18(24)20(21(19)25)22(28)27-12-15-4-7-17(27)13-26(11-15)10-14-2-5-16(23)6-3-14/h2-3,5-6,8-9,15,17H,4,7,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: AQUCOOWJQZWALO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-difluoro-3-methoxybenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-difluoro-3-methoxybenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluoro-3-methoxybenzoyl)-3-(4-fluorobenzyl)-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): 1.5806589
• LogD (pH = 7.4): 3.260665
• Log P: 3.6833515
• 摩尔折射率: 104.5263 cm^3
• 极化性: 39.151527 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4