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

• ChemBase编号: 678602
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-24-12-17-8-9-20(14-24)25(13-17)22(26)18-5-3-7-21(11-18)27-15-16-4-2-6-19(23)10-16/h2-7,10-11,17,20H,8-9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: GSKHHCXOPLAHKT-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3-[(3-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{3-[(3-fluorophenyl)methoxy]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{3-[(3-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): 0.66777134
• LogD (pH = 7.4): 2.4387145
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.72003 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: 3.42
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4