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

• ChemBase编号: 636808
• 分子式: C21H26FN3
• 平均质量: 339.4496432
• 单一同位素质量: 339.21107607
• SMILES: N1(Cc2c(c(F)ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1c(cccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3/c1-16-19(5-2-6-21(16)22)14-25-13-18-7-8-20(25)15-24(12-18)11-17-4-3-9-23-10-17/h2-6,9-10,18,20H,7-8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: VIAGVMVRPZQTLJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-fluoro-2-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-fluoro-2-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-2-methylbenzyl)-3-(3-pyridinylmethyl)-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): 0.4268483
• LogD (pH = 7.4): 2.4883292
• Log P: 3.4947724
• 摩尔折射率: 100.1855 cm^3
• 极化性: 38.60808 Å^3
• 极化表面积: 19.37 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: 2.59
• LOG S: -1.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4