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

• ChemBase编号: 486180
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-9-6-16(7-10-21)12-24-13-17-5-8-20(15-24)25(14-17)22(26)18-3-2-4-19(23)11-18/h2-4,6-7,9-11,17,20H,5,8,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: PLLYNZUHARUCDZ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluorobenzoyl)-3-(4-methoxybenzyl)-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): 0.95819974
• LogD (pH = 7.4): 2.718963
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.722176 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: 2.8
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4