(1R,5R)-6-(2-chloro-4,5-difluorobenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 366059
• 分子式: C15H17ClF2N2O3S
• 平均质量: 378.8218864
• 单一同位素质量: 378.06164753
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(cc(c(c3)F)F)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cc(F)c(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)F
• InChI: InChI=1S/C15H17ClF2N2O3S/c1-24(22,23)19-6-9-2-3-10(8-19)20(7-9)15(21)11-4-13(17)14(18)5-12(11)16/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m0/s1
• InChIKey: OKKZCIRIAZZWQR-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-chloro-4,5-difluorobenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-chloro-4,5-difluorobenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-chloro-4,5-difluorobenzoyl)-3-(methylsulfonyl)-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): 1.2998255
• LogD (pH = 7.4): 1.2998257
• Log P: 1.2998257
• 摩尔折射率: 85.9111 cm^3
• 极化性: 33.275642 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1