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

• ChemBase编号: 456511
• 分子式: C14H18ClFN2O2S
• 平均质量: 332.8213232
• 单一同位素质量: 332.07615473
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C14H18ClFN2O2S/c1-17-7-10-2-4-12(17)9-18(8-10)21(19,20)14-5-3-11(16)6-13(14)15/h3,5-6,10,12H,2,4,7-9H2,1H3/t10-,12-/m1/s1
• InChIKey: XNCSXRACIDFFKJ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-chloro-4-fluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-chloro-4-fluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2-chloro-4-fluorophenyl)sulfonyl]-6-methyl-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): 0.2794245
• LogD (pH = 7.4): 1.8810605
• Log P: 2.190581
• 摩尔折射率: 80.902 cm^3
• 极化性: 32.056934 Å^3
• 极化表面积: 40.62 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: 2.48
• LOG S: -2.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1