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

• ChemBase编号: 866242
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-4-2-3-18(11-21)22(26)25-14-17-7-10-20(25)15-24(13-17)12-16-5-8-19(23)9-6-16/h2-6,8-9,11,17,20H,7,10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: WWPOVJMDBHRPEZ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(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): 1.2299465
• LogD (pH = 7.4): 2.9312637
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.72229 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: 3.25
• LOG S: -4.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4