(1R,5R)-3-benzoyl-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 689834
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(cc(cc3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-27-20-10-8-18(21(23)11-20)14-24-12-16-7-9-19(24)15-25(13-16)22(26)17-5-3-2-4-6-17/h2-6,8,10-11,16,19H,7,9,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: RMFDCPFZKLQKMP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(2-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(2-fluoro-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): 1.7323772
• LogD (pH = 7.4): 3.1997204
• Log P: 3.3979478
• 摩尔折射率: 104.0935 cm^3
• 极化性: 39.721844 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: 2.65
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4