(1R,6S)-3-(2-chloro-4,5-difluorobenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 507889
• 分子式: C15H17ClF2N2O
• 平均质量: 314.7580864
• 单一同位素质量: 314.09974729
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C15H17ClF2N2O/c1-19-9-2-3-10(19)8-20(5-4-9)15(21)11-6-13(17)14(18)7-12(11)16/h6-7,9-10H,2-5,8H2,1H3/t9-,10+/m0/s1
• InChIKey: DNQLDZYKAZAZSX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-(2-chloro-4,5-difluorobenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(2-chloro-4,5-difluorobenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-(2-chloro-4,5-difluorobenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32558793
• LogD (pH = 7.4): 1.4155556
• Log P: 2.5930977
• 摩尔折射率: 77.9643 cm^3
• 极化性: 29.304676 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1