(1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 379982
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-24-12-16-6-9-19(14-24)25(13-16)22(26)17-7-10-20(11-8-17)27-15-18-4-2-3-5-21(18)23/h2-5,7-8,10-11,16,19H,6,9,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: YBQDGUTWXDQHBJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{4-[(2-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{4-[(2-fluorobenzyl)oxy]benzoyl}-3-methyl-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): 0.6468826
• LogD (pH = 7.4): 2.4161718
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.71925 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: 3.38
• LOG S: -4.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4