(1S,5R)-6-[(4-fluoro-2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 398352
• 分子式: C21H26FN3
• 平均质量: 339.4496432
• 单一同位素质量: 339.21107607
• SMILES: N1(Cc2c(cc(cc2)F)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26FN3/c1-16-10-19(22)7-6-18(16)13-25-12-17-5-8-21(25)15-24(11-17)14-20-4-2-3-9-23-20/h2-4,6-7,9-10,17,21H,5,8,11-15H2,1H3/t17-,21+/m0/s1
• InChIKey: CJPDMRAYEIWOQB-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-fluoro-2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-fluoro-2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-fluoro-2-methylbenzyl)-3-(pyridin-2-ylmethyl)-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): 0.78994715
• LogD (pH = 7.4): 2.7839592
• Log P: 3.576244
• 摩尔折射率: 99.6633 cm^3
• 极化性: 38.607517 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