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

• ChemBase编号: 480318
• 分子式: C16H22F2N2
• 平均质量: 280.3560864
• 单一同位素质量: 280.17510515
• SMILES: c1(CN2[C@H]3CN(C[C@@H](C2)CC3)C)c(c(ccc1F)C)F
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H22F2N2/c1-11-3-6-15(17)14(16(11)18)10-20-8-12-4-5-13(20)9-19(2)7-12/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: TYYGKSPCTSGZJT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,6-difluoro-3-methylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,6-difluoro-3-methylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluoro-3-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): -0.54630107
• LogD (pH = 7.4): 0.9927089
• Log P: 3.1306736
• 摩尔折射率: 77.9462 cm^3
• 极化性: 29.573399 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: 2.69
• LOG S: -2.53
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2