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

• ChemBase编号: 332499
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(Cc2c(ccc(c2)F)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C18H27FN2O2/c1-22-8-7-21-11-14-3-5-17(21)13-20(10-14)12-15-9-16(19)4-6-18(15)23-2/h4,6,9,14,17H,3,5,7-8,10-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: CYOYGRUUDXLUFP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-fluoro-2-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-fluoro-2-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(5-fluoro-2-methoxybenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0420415
• LogD (pH = 7.4): 0.54188275
• Log P: 2.2699034
• 摩尔折射率: 90.1953 cm^3
• 极化性: 35.041275 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.14
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6