(1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 624562
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H24FN3O2S/c1-15-10-18(21)3-5-20(15)27(25,26)24-13-17-2-4-19(24)14-23(12-17)11-16-6-8-22-9-7-16/h3,5-10,17,19H,2,4,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: HXKMVWWAHJPXMY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-fluoro-2-methylbenzenesulfonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-fluoro-2-methylphenyl)sulfonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.927004
• LogD (pH = 7.4): 2.4039662
• Log P: 2.6067584
• 摩尔折射率: 103.5941 cm^3
• 极化性: 40.531345 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3