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

• ChemBase编号: 471561
• 分子式: C16H23FN2
• 平均质量: 262.3656232
• 单一同位素质量: 262.18452697
• SMILES: N1(Cc2c(c(F)ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1C)F
• InChI: InChI=1S/C16H23FN2/c1-12-14(4-3-5-16(12)17)10-19-9-13-6-7-15(19)11-18(2)8-13/h3-5,13,15H,6-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PUGWTLWOMKPPEA-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8884351
• LogD (pH = 7.4): 0.78962934
• Log P: 2.9879715
• 摩尔折射率: 77.7298 cm^3
• 极化性: 29.911154 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.33
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2