1-[(1S,5R)-6-(3-chloro-4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 852032
• 分子式: C15H18ClFN2O3S
• 平均质量: 360.8314232
• 单一同位素质量: 360.07106935
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H18ClFN2O3S/c1-10(20)18-7-11-2-3-12(9-18)19(8-11)23(21,22)13-4-5-15(17)14(16)6-13/h4-6,11-12H,2-3,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: UEVNARMEHJWGCF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3-chloro-4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3-chloro-4-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3-chloro-4-fluorophenyl)sulfonyl]-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): 1.4174752
• LogD (pH = 7.4): 1.4174753
• Log P: 1.4174753
• 摩尔折射率: 85.1732 cm^3
• 极化性: 33.651897 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: 3.05
• LOG S: -4.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1