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

• ChemBase编号: 345355
• 分子式: C21H24F2N2
• 平均质量: 342.4254664
• 单一同位素质量: 342.19075522
• SMILES: N1([C@H]2CN(Cc3c(c(F)ccc3)F)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1c(cccc1F)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24F2N2/c22-20-8-4-7-18(21(20)23)14-24-11-17-9-10-19(15-24)25(13-17)12-16-5-2-1-3-6-16/h1-8,17,19H,9-15H2/t17-,19+/m0/s1
• InChIKey: HRBGTCMWHWMKEE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2,3-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2,3-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(2,3-difluorobenzyl)-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): 1.3323883
• LogD (pH = 7.4): 3.391429
• Log P: 4.3417253
• 摩尔折射率: 97.5176 cm^3
• 极化性: 37.381546 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.75
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4