(1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 586536
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: C1(=O)N[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@H]1CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H18ClFN2O/c16-13-5-2-6-14(17)12(13)9-19-7-10-3-1-4-11(8-19)18-15(10)20/h2,5-6,10-11H,1,3-4,7-9H2,(H,18,20)/t10-,11+/m1/s1
• InChIKey: QOJWHVGPJCWYET-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(2-chloro-6-fluorobenzyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 12.839627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84613204
• LogD (pH = 7.4): 2.3879845
• Log P: 2.6399515
• 摩尔折射率: 76.8709 cm^3
• 极化性: 29.744745 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: 1.29
• LOG S: -2.47
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2