(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 395706
• 分子式: C19H24FN3O3S
• 平均质量: 393.4755632
• 单一同位素质量: 393.15224086
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24FN3O3S/c1-13-19(14(2)26-21-13)12-22-9-15-6-7-17(11-22)23(10-15)27(24,25)18-5-3-4-16(20)8-18/h3-5,8,15,17H,6-7,9-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: AKSFYWHSIVKBKC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(3-fluorophenyl)sulfonyl]-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): 0.40347117
• LogD (pH = 7.4): 1.8309332
• Log P: 2.0064864
• 摩尔折射率: 101.893 cm^3
• 极化性: 39.232918 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.59
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3