(1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 414559
• 分子式: C15H18F2N2O
• 平均质量: 280.3130264
• 单一同位素质量: 280.13871965
• SMILES: c1(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(c(ccc1F)C)F
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C15H18F2N2O/c1-9-2-5-13(16)12(15(9)17)8-19-10-3-4-11(19)7-18-14(20)6-10/h2,5,10-11H,3-4,6-8H2,1H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: NUSNYXJCXZBEJO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2,6-difluoro-3-methylbenzyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.035779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1857736
• LogD (pH = 7.4): 1.8320361
• Log P: 2.199004
• 摩尔折射率: 72.49 cm^3
• 极化性: 27.480022 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.42
• LOG S: -3.31
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2