(1R,5R)-6-benzyl-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542122
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-10-8-18(23)11-20(21)22(26)25-14-17-7-9-19(15-25)24(13-17)12-16-5-3-2-4-6-16/h2-6,8,10-11,17,19H,7,9,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: WYAAILZGQGPHES-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(5-fluoro-2-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): 0.7124238
• LogD (pH = 7.4): 2.4857228
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.724827 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: 3.23
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4